N-(butan-2-yl)-1-ethyl-6-methyl-4-oxo-2-propyl-N-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 574078
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N(Cc2ccncc2)C(CC)C)c(n(c(cc1=O)C)CC)CCC
• Canonical SMILES: CCCc1n(CC)c(C)cc(=O)c1C(=O)N(C(CC)C)Cc1ccncc1
• InChI: InChI=1S/C22H31N3O2/c1-6-9-19-21(20(26)14-17(5)24(19)8-3)22(27)25(16(4)7-2)15-18-10-12-23-13-11-18/h10-14,16H,6-9,15H2,1-5H3
• InChIKey: CSXWFMAAFCJMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-1-ethyl-6-methyl-4-oxo-2-propyl-N-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-methyl-4-oxo-2-propyl-N-(pyridin-4-ylmethyl)-N-(sec-butyl)pyridine-3-carboxamide
• 别名: N-(sec-butyl)-1-ethyl-6-methyl-4-oxo-2-propyl-N-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3056033
• LogD (pH = 7.4): 3.4135833
• Log P: 3.4152026
• 摩尔折射率: 112.2599 cm^3
• 极化性: 41.93899 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: 2.03
• LOG S: -2.33
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8