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

• ChemBase编号: 721427
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(c(ccs1)C)CNc1cc(C(=O)NCCc2ccncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NCc1sccc1C)NCCc1ccncc1
• InChI: InChI=1S/C20H21N3OS/c1-15-8-12-25-19(15)14-23-18-4-2-3-17(13-18)20(24)22-11-7-16-5-9-21-10-6-16/h2-6,8-10,12-13,23H,7,11,14H2,1H3,(H,22,24)
• InChIKey: QHERRFWPLKCASL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.117991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.349447
• LogD (pH = 7.4): 3.4648314
• Log P: 3.466578
• 摩尔折射率: 103.9813 cm^3
• 极化性: 38.51729 Å^3
• 极化表面积: 54.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 2
• Log P: 2.85
• LOG S: -2.9
• 极化表面积: 54.02 Å^2