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

• ChemBase编号: 442107
• 分子式: C23H21N5O5S
• 平均质量: 479.50834
• 单一同位素质量: 479.1263398
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1cc2n(n1)cccn2
• InChI: InChI=1S/C23H21N5O5S/c1-32-23(31)21-17-5-8-26(22(30)16-12-19-24-6-3-7-28(19)25-16)9-10-27(17)20(29)13-18(21)33-14-15-4-2-11-34-15/h2-4,6-7,11-13H,5,8-10,14H2,1H3
• InChIKey: VOWHRPHNUHVLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-9-(thiophen-2-ylmethoxy)-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-2-carbonyl}-9-(thiophen-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-9-(2-thienylmethoxy)-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): 1.3049772
• LogD (pH = 7.4): 1.3049775
• Log P: 1.3049775
• 摩尔折射率: 136.1276 cm^3
• 极化性: 46.435776 Å^3
• 极化表面积: 106.34 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: 8
• 质子供体: 0
• Log P: 1.44
• LOG S: -4.64
• 极化表面积: 108.03 Å^2
• 可自由旋转的化学键: 5