3-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 458020
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(nn(c1)CC)C)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1cn(nc1C)CC
• InChI: InChI=1S/C26H33N5O4/c1-5-30-17-20(18(2)28-30)16-29-11-10-21-25(23(35-4)14-24(32)31(21)13-12-29)26(33)27-15-19-8-6-7-9-22(19)34-3/h6-9,14,17H,5,10-13,15-16H2,1-4H3,(H,27,33)
• InChIKey: PBIDHBIJRHLWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-9-methoxy-N-(2-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.79407
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7574548
• LogD (pH = 7.4): 0.6161358
• Log P: 0.76579636
• 摩尔折射率: 148.2215 cm^3
• 极化性: 51.254936 Å^3
• 极化表面积: 88.93 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: 7
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.66
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 5