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

• ChemBase编号: 682999
• 分子式: C23H25N5O5
• 平均质量: 451.4751
• 单一同位素质量: 451.18556893
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C23H25N5O5/c1-32-23(31)20-17-7-10-26(22(30)16-14-25-28-9-4-8-24-21(16)28)11-12-27(17)19(29)13-18(20)33-15-5-2-3-6-15/h4,8-9,13-15H,2-3,5-7,10-12H2,1H3
• InChIKey: WOYVPHHUTAHKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-7-oxo-3-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-7-oxo-3-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-7-oxo-3-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-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): 0.6364711
• LogD (pH = 7.4): 0.63647455
• Log P: 0.63647455
• 摩尔折射率: 131.4103 cm^3
• 极化性: 44.79368 Å^3
• 极化表面积: 106.34 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: 8
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.38
• 极化表面积: 108.03 Å^2
• 可自由旋转的化学键: 4