3-(isoquinoline-3-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 484226
• 分子式: C26H24N4O4S
• 平均质量: 488.55816
• 单一同位素质量: 488.15182627
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ncc3c(c1)cccc3)CC2)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(CC2)C(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C26H24N4O4S/c1-34-22-14-23(31)30-11-10-29(26(33)20-13-17-5-2-3-6-18(17)15-27-20)9-8-21(30)24(22)25(32)28-16-19-7-4-12-35-19/h2-7,12-15H,8-11,16H2,1H3,(H,28,32)
• InChIKey: OSVBRCRTFRALGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(isoquinoline-3-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(isoquinoline-3-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3-isoquinolinylcarbonyl)-9-methoxy-7-oxo-N-(2-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.649744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4345403
• LogD (pH = 7.4): 1.4345608
• Log P: 1.4345611
• 摩尔折射率: 134.6551 cm^3
• 极化性: 51.2986 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -6.0
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4