methyl 9-(oxan-2-ylmethoxy)-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: 832966
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c12c(c(cc(=O)n1CCN(Cc1n(c3ncccn3)ccc1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C26H31N5O5/c1-34-25(33)24-21-8-12-29(17-19-6-4-11-30(19)26-27-9-5-10-28-26)13-14-31(21)23(32)16-22(24)36-18-20-7-2-3-15-35-20/h4-6,9-11,16,20H,2-3,7-8,12-15,17-18H2,1H3
• InChIKey: WSBFAIXVBNFILY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(oxan-2-ylmethoxy)-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-(oxan-2-ylmethoxy)-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 7-oxo-3-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 0.042646825
• LogD (pH = 7.4): 1.5326537
• Log P: 1.7454033
• 摩尔折射率: 146.0483 cm^3
• 极化性: 51.257526 Å^3
• 极化表面积: 99.02 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: 1.82
• LOG S: -3.0
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 7