N-[(6-chloropyridin-3-yl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methylpropanamide

• ChemBase编号: 655184
• 分子式: C16H19ClN4OS
• 平均质量: 350.86626
• 单一同位素质量: 350.09680993
• SMILES: c1(nc(cc(n1)C)C)SC(C(=O)N(Cc1cnc(Cl)cc1)C)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(n1)C)C)N(Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C16H19ClN4OS/c1-10-7-11(2)20-16(19-10)23-12(3)15(22)21(4)9-13-5-6-14(17)18-8-13/h5-8,12H,9H2,1-4H3
• InChIKey: DVCGAVWXYHBHNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methylpropanamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methylpropanamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)thio]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3228955
• LogD (pH = 7.4): 2.3262813
• Log P: 2.3263247
• 摩尔折射率: 95.2737 cm^3
• 极化性: 36.20168 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.9
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5