N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-[(3-methylthiophen-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 831113
• Molecular Formular: C23H29N5O3S
• Molecular Mass: 455.57306
• Monoisotopic Mass: 455.19911081
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(ccs1)C)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C23H29N5O3S/c1-17-5-13-32-20(17)15-26-9-4-18-22(19(31-2)14-21(29)28(18)12-11-26)23(30)25-6-3-8-27-10-7-24-16-27/h5,7,10,13-14,16H,3-4,6,8-9,11-12,15H2,1-2H3,(H,25,30)
• InChIKey: XBIJSHKCOKBZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-[(3-methylthiophen-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-9-methoxy-3-[(3-methylthiophen-2-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-[(3-methyl-2-thienyl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2060125
• LogD (pH = 7.4): 0.0043441514
• Log P: 0.67614573
• Molar Refractivity: 127.6392 cm^3
• Polarizability: 47.494614 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -4.2
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 7