N-[2-(dimethylamino)ethyl]-5-methyl-N-[(3-methylthiophen-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 701395
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: C(=O)(c1cc(cnc1)C)N(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cncc(c1)C)Cc1sccc1C)C
• InChI: InChI=1S/C17H23N3OS/c1-13-9-15(11-18-10-13)17(21)20(7-6-19(3)4)12-16-14(2)5-8-22-16/h5,8-11H,6-7,12H2,1-4H3
• InChIKey: JFMNMSVMVDKLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-methyl-N-[(3-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-methyl-N-[(3-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-methyl-N-[(3-methyl-2-thienyl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13224396
• LogD (pH = 7.4): 1.6378233
• Log P: 2.7364075
• 摩尔折射率: 92.3769 cm^3
• 极化性: 34.762367 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.91
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6