5-acetyl-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)thiophene-3-carboxamide

• ChemBase编号: 770824
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1csc(c1)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O2S/c1-15(25)19-11-18(14-27-19)21(26)23-12-17-9-6-10-22-20(17)24(2)13-16-7-4-3-5-8-16/h3-11,14H,12-13H2,1-2H3,(H,23,26)
• InChIKey: VSMOYUBHOHHTHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.58
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.45

JChem

• 摩尔折射率: 109.1362 cm^3
• 极化性: 40.52492 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.092278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7633288
• LogD (pH = 7.4): 3.4281871
• Log P: 3.4518661