methyl 7-oxo-9-(pyridin-4-ylmethoxy)-3-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 363421
• 分子式: C26H26N6O4
• 平均质量: 486.52244
• 单一同位素质量: 486.20155334
• SMILES: c12c(c(cc(=O)n1CCN(Cc1n(c3ncccn3)ccc1)CC2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C26H26N6O4/c1-35-25(34)24-21-7-13-30(17-20-4-2-12-31(20)26-28-8-3-9-29-26)14-15-32(21)23(33)16-22(24)36-18-19-5-10-27-11-6-19/h2-6,8-12,16H,7,13-15,17-18H2,1H3
• InChIKey: FQOITLYTJASZSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(pyridin-4-ylmethoxy)-3-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-(pyridin-4-ylmethoxy)-3-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(4-pyridinylmethoxy)-3-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.417983
• LogD (pH = 7.4): 1.1747683
• Log P: 1.3890463
• 摩尔折射率: 145.6483 cm^3
• 极化性: 50.75904 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.92
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 7