methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-3-[(6-methylpyridin-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 772784
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1nc(ccc1)C)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C25H31N5O4/c1-18-6-4-8-20(27-18)17-29-10-9-21-24(25(32)33-3)22(14-23(31)30(21)12-11-29)34-13-5-7-19-15-26-28(2)16-19/h4,6,8,14-16H,5,7,9-13,17H2,1-3H3
• InChIKey: NBVKGJYNCGIEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-3-[(6-methylpyridin-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-[(6-methylpyridin-2-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-3-[(6-methyl-2-pyridinyl)methyl]-7-oxo-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): 0.032709006
• LogD (pH = 7.4): 1.0676993
• Log P: 1.1261829
• 摩尔折射率: 141.7368 cm^3
• 极化性: 49.17502 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.6
• LOG S: -4.04
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 8