N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 567488
• Molecular Formular: C26H27ClN4O5
• Molecular Mass: 510.96938
• Monoisotopic Mass: 510.16699766
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1cnc2n(c1=O)cccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C26H27ClN4O5/c1-17(27)16-36-22-13-18(9-10-21(22)35-2)15-31(20-7-3-5-11-28-24(20)32)26(34)19-14-29-23-8-4-6-12-30(23)25(19)33/h4,6,8-10,12-14,20H,1,3,5,7,11,15-16H2,2H3,(H,28,32)/t20-/m0/s1
• InChIKey: QYSRPQIKTVIPKJ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]pyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-4-oxo-N-[(3S)-2-oxo-3-azepanyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.454562
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0999014
• LogD (pH = 7.4): 2.0999012
• Log P: 2.0999017
• Molar Refractivity: 136.7277 cm^3
• Polarizability: 51.60415 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.9
• LOG S: -2.36
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7