6-(dimethylamino)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 781024
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: N(C(=O)c1cnc(N(C)C)cc1)(Cc1c(ccs1)C)Cc1ncccc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N(Cc1sccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C20H22N4OS/c1-15-9-11-26-18(15)14-24(13-17-6-4-5-10-21-17)20(25)16-7-8-19(22-12-16)23(2)3/h4-12H,13-14H2,1-3H3
• InChIKey: FIXBSFKPRMWSGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3777966
• LogD (pH = 7.4): 3.4934683
• Log P: 3.4951158
• 摩尔折射率: 105.9922 cm^3
• 极化性: 39.462708 Å^3
• 极化表面积: 49.33 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: 2.41
• LOG S: -2.63
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6