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

• ChemBase编号: 559045
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: C(=O)(c1c(c(NCc2ncccc2)ccc1)C)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1cccc(c1C)NCc1ccccn1)C
• InChI: InChI=1S/C20H22N4OS/c1-14-18(20(25)24(3)12-17-13-26-15(2)23-17)8-6-9-19(14)22-11-16-7-4-5-10-21-16/h4-10,13,22H,11-12H2,1-3H3
• InChIKey: UMOZDGDRPSSQMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.738894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.416737
• LogD (pH = 7.4): 2.4332979
• Log P: 2.433513
• 摩尔折射率: 105.8378 cm^3
• 极化性: 39.408733 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.14
• LOG S: -2.4
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6