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

• ChemBase编号: 550373
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: C(=O)(N(Cc1c(ccs1)C)CCN(C)C)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N(Cc1sccc1C)CCN(C)C
• InChI: InChI=1S/C17H20N4OS/c1-13-6-9-23-16(13)12-21(8-7-20(2)3)17(22)14-4-5-15(10-18)19-11-14/h4-6,9,11H,7-8,12H2,1-3H3
• InChIKey: ZBDAQIGUTZOGOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-cyano-N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38892683
• LogD (pH = 7.4): 1.3665386
• Log P: 2.4649327
• 摩尔折射率: 92.6853 cm^3
• 极化性: 34.84309 Å^3
• 极化表面积: 60.23 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.61
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 6