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

• ChemBase编号: 591015
• 分子式: C23H24N4O4S2
• 平均质量: 484.59106
• 单一同位素质量: 484.12389727
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(nccc1)SC)CC2)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(CC2)C(=O)c1cccnc1SC
• InChI: InChI=1S/C23H24N4O4S2/c1-31-18-13-19(28)27-11-10-26(23(30)16-6-3-8-24-22(16)32-2)9-7-17(27)20(18)21(29)25-14-15-5-4-12-33-15/h3-6,8,12-13H,7,9-11,14H2,1-2H3,(H,25,29)
• InChIKey: YEBGKYFMNRXFTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[2-(methylsulfanyl)pyridine-3-carbonyl]-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: 9-methoxy-3-[2-(methylsulfanyl)pyridine-3-carbonyl]-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-{[2-(methylthio)-3-pyridinyl]carbonyl}-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: 14.489888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2816323
• LogD (pH = 7.4): 1.2819052
• Log P: 1.2819088
• 摩尔折射率: 131.6493 cm^3
• 极化性: 48.749306 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.92
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4