2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 740796
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: n1c(scc1C)CNC(=O)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: Cc1csc(n1)CNC(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C19H20N4OS/c1-13-12-25-18(23-13)11-22-19(24)16-6-3-7-17(14(16)2)21-10-15-5-4-8-20-9-15/h3-9,12,21H,10-11H2,1-2H3,(H,22,24)
• InChIKey: JPMVYRLPFJYNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: 2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: 2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.130844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0539303
• LogD (pH = 7.4): 2.1273248
• Log P: 2.1283648
• 摩尔折射率: 101.4633 cm^3
• 极化性: 37.56876 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -1.86
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6