N-{[2-(diethylamino)pyridin-3-yl]methyl}-5-methylthiophene-2-carboxamide

• ChemBase编号: 422567
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(sc(cc1)C)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1ccc(s1)C)CC
• InChI: InChI=1S/C16H21N3OS/c1-4-19(5-2)15-13(7-6-10-17-15)11-18-16(20)14-9-8-12(3)21-14/h6-10H,4-5,11H2,1-3H3,(H,18,20)
• InChIKey: MDUNCTJSTZOTCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-5-methylthiophene-2-carboxamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.497586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8274164
• LogD (pH = 7.4): 3.5045075
• Log P: 3.5292222
• 摩尔折射率: 88.6743 cm^3
• 极化性: 32.631268 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: 3.44
• LOG S: -4.55
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3