3-{imidazo[1,2-a]pyridine-2-carbonyl}-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 333037
• 分子式: C25H25N5O4S
• 平均质量: 491.5621
• 单一同位素质量: 491.16272531
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1nc3n(c1)cccc3)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ccsc1)C)CCN(CC2)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C25H25N5O4S/c1-27(14-17-7-12-35-16-17)25(33)23-19-6-9-28(10-11-30(19)22(31)13-20(23)34-2)24(32)18-15-29-8-4-3-5-21(29)26-18/h3-5,7-8,12-13,15-16H,6,9-11,14H2,1-2H3
• InChIKey: SJJNASJKSTVZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridine-2-carbonyl}-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridine-2-carbonyl}-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-9-methoxy-N-methyl-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.53580874
• LogD (pH = 7.4): 0.5402402
• Log P: 0.54029703
• 摩尔折射率: 135.3528 cm^3
• 极化性: 49.546455 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -3.97
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 4