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

• ChemBase编号: 330831
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(scc1C)CN(C(=O)CN(Cc1cnccc1)C)C
• Canonical SMILES: CN(CC(=O)N(Cc1scc(n1)C)C)Cc1cccnc1
• InChI: InChI=1S/C15H20N4OS/c1-12-11-21-14(17-12)9-19(3)15(20)10-18(2)8-13-5-4-6-16-7-13/h4-7,11H,8-10H2,1-3H3
• InChIKey: ASCZKCJIKRBWCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8543877
• LogD (pH = 7.4): 0.31817612
• Log P: 0.4031655
• 摩尔折射率: 83.8835 cm^3
• 极化性: 32.343704 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -1.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6