N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-(thiophen-3-yl)propanamide

• ChemBase编号: 743829
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(c(CNC(=O)CCc2cscc2)cccn1)N(C)C
• Canonical SMILES: O=C(CCc1cscc1)NCc1cccnc1N(C)C
• InChI: InChI=1S/C15H19N3OS/c1-18(2)15-13(4-3-8-16-15)10-17-14(19)6-5-12-7-9-20-11-12/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,17,19)
• InChIKey: YTODQOZMNXVBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-(thiophen-3-yl)propanamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-3-(3-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.388211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7160858
• LogD (pH = 7.4): 2.433564
• Log P: 2.4620402
• 摩尔折射率: 82.9891 cm^3
• 极化性: 31.067759 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.83
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5