N,N-diethyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 826419
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)CCc1ccccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccncc1)C)CC
• InChI: InChI=1S/C25H29N3O2/c1-4-27(5-2)25(30)24-22(12-11-20-9-7-6-8-10-20)28(19(3)17-23(24)29)18-21-13-15-26-16-14-21/h6-10,13-17H,4-5,11-12,18H2,1-3H3
• InChIKey: OHXANXYRYZBEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N,N-diethyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: N,N-diethyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5877168
• LogD (pH = 7.4): 3.609621
• Log P: 3.6099093
• 摩尔折射率: 123.4121 cm^3
• 极化性: 45.939816 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.5
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6