2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-N,6-dimethyl-4-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 435670
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N(Cc1sccc1)C
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C22H31N3O2S/c1-5-19-21(22(27)23(4)15-18-10-8-12-28-18)20(26)13-16(3)25(19)14-17-9-7-11-24(17)6-2/h8,10,12-13,17H,5-7,9,11,14-15H2,1-4H3
• InChIKey: AAHSFIHJQPQPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-N,6-dimethyl-4-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-N,6-dimethyl-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• 别名: 2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-N,6-dimethyl-4-oxo-N-(2-thienylmethyl)-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): 0.33218423
• LogD (pH = 7.4): 2.0623245
• Log P: 3.2894914
• 摩尔折射率: 118.2446 cm^3
• 极化性: 44.129284 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.57
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5