N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 609955
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(=O)n2c(ncc1C(=O)NCC1Cc3c(OC1)cccc3)cccc2C
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O3/c1-13-5-4-8-18-21-11-16(20(25)23(13)18)19(24)22-10-14-9-15-6-2-3-7-17(15)26-12-14/h2-8,11,14H,9-10,12H2,1H3,(H,22,24)
• InChIKey: MICFUFKZYUFZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.982528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5325749
• LogD (pH = 7.4): 1.5325752
• Log P: 1.5325752
• Molar Refractivity: 100.0134 cm^3
• Polarizability: 37.024685 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.41
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3