4-{[(3-methylthiophen-2-yl)methyl]amino}-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 676385
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(c(ccs1)C)CNc1ccc(C(=O)NCc2ccncc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NCc1sccc1C)NCc1ccncc1
• InChI: InChI=1S/C19H19N3OS/c1-14-8-11-24-18(14)13-21-17-4-2-16(3-5-17)19(23)22-12-15-6-9-20-10-7-15/h2-11,21H,12-13H2,1H3,(H,22,23)
• InChIKey: DZCCLMLYBHQLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-methylthiophen-2-yl)methyl]amino}-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 4-{[(3-methylthiophen-2-yl)methyl]amino}-N-(pyridin-4-ylmethyl)benzamide
• 别名: 4-{[(3-methyl-2-thienyl)methyl]amino}-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.659102
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.067784
• LogD (pH = 7.4): 3.1762903
• Log P: 3.1779168
• 摩尔折射率: 99.2263 cm^3
• 极化性: 36.6728 Å^3
• 极化表面积: 54.02 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: 2
• Log P: 2.72
• LOG S: -2.68
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6