methyl 7-oxo-3-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 396069
• 分子式: C24H23N5O5S
• 平均质量: 493.53492
• 单一同位素质量: 493.14198986
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C24H23N5O5S/c1-33-24(32)21-18-5-9-27(23(31)17-15-26-29-8-3-7-25-22(17)29)10-11-28(18)20(30)14-19(21)34-12-6-16-4-2-13-35-16/h2-4,7-8,13-15H,5-6,9-12H2,1H3
• InChIKey: WUHHSPOUTNDYJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-9-[2-(2-thienyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2077849
• LogD (pH = 7.4): 1.2077883
• Log P: 1.2077883
• 摩尔折射率: 141.365 cm^3
• 极化性: 48.188362 Å^3
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.77
• LOG S: -5.02
• 极化表面积: 108.03 Å^2
• 可自由旋转的化学键: 6