methyl 9-(cyclopentyloxy)-7-oxo-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: 346838
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c12c(c(cc(=O)n1CCN(Cc1n(c3ncccn3)ccc1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C25H29N5O4/c1-33-24(32)23-20-9-13-28(17-18-6-4-12-29(18)25-26-10-5-11-27-25)14-15-30(20)22(31)16-21(23)34-19-7-2-3-8-19/h4-6,10-12,16,19H,2-3,7-9,13-15,17H2,1H3
• InChIKey: FVQOYBBHXPIWBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-7-oxo-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 9-(cyclopentyloxy)-7-oxo-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 9-(cyclopentyloxy)-7-oxo-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.534191
• LogD (pH = 7.4): 2.0241978
• Log P: 2.2369475
• 摩尔折射率: 139.6058 cm^3
• 极化性: 48.706673 Å^3
• 极化表面积: 89.79 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: 2.5
• LOG S: -2.66
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 6