2,6-dimethyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 852782
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: N(C(=O)c1cc(nc(c1)C)C)(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1cc(C)nc(c1)C)Cc1sccc1C)C
• InChI: InChI=1S/C18H24N2OS/c1-12(2)10-20(11-17-13(3)6-7-22-17)18(21)16-8-14(4)19-15(5)9-16/h6-9,12H,10-11H2,1-5H3
• InChIKey: XQXGQPUBXJOSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyridine-4-carboxamide
• 别名: N-isobutyl-2,6-dimethyl-N-[(3-methyl-2-thienyl)methyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6398993
• LogD (pH = 7.4): 3.7104058
• Log P: 3.7113853
• 摩尔折射率: 92.2438 cm^3
• 极化性: 34.99927 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.43
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5