N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 770123
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c2n(c(=O)cc1OC)CCNCC2)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)Nc1cnc3n1CCCC3)CCNCC2
• InChI: InChI=1S/C18H23N5O3/c1-26-13-10-16(24)22-9-7-19-6-5-12(22)17(13)18(25)21-15-11-20-14-4-2-3-8-23(14)15/h10-11,19H,2-9H2,1H3,(H,21,25)
• InChIKey: ZCECWIHFDWQAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-9-methoxy-7-oxo-1H,2H,3H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-7-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.473719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.795356
• LogD (pH = 7.4): -1.439872
• Log P: -0.81786287
• 摩尔折射率: 99.5951 cm^3
• 极化性: 36.61062 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.7
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 3