1-[2-(dimethylamino)ethyl]-N,6-dimethyl-4-oxo-2-(2-phenylethyl)-N-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 390668
• 分子式: C25H31N3O2S
• 平均质量: 437.59754
• 单一同位素质量: 437.21369825
• SMILES: c1(c(n(c(cc1=O)C)CCN(C)C)CCc1ccccc1)C(=O)N(Cc1sccc1)C
• Canonical SMILES: CN(CCn1c(C)cc(=O)c(c1CCc1ccccc1)C(=O)N(Cc1cccs1)C)C
• InChI: InChI=1S/C25H31N3O2S/c1-19-17-23(29)24(25(30)27(4)18-21-11-8-16-31-21)22(28(19)15-14-26(2)3)13-12-20-9-6-5-7-10-20/h5-11,16-17H,12-15,18H2,1-4H3
• InChIKey: GDOQYWHEJHSTHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N,6-dimethyl-4-oxo-2-(2-phenylethyl)-N-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N,6-dimethyl-4-oxo-2-(2-phenylethyl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N,6-dimethyl-4-oxo-2-(2-phenylethyl)-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): 1.5604128
• LogD (pH = 7.4): 3.3265216
• Log P: 4.0454917
• 摩尔折射率: 130.9808 cm^3
• 极化性: 48.85143 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.81
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 8