N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 569220
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C21H22N4OS/c1-16-6-8-19(9-7-16)27-12-4-11-25(2)21(26)18-14-23-20(24-15-18)17-5-3-10-22-13-17/h3,5-10,13-15H,4,11-12H2,1-2H3
• InChIKey: LZOVMSJUKGJXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.315272
• LogD (pH = 7.4): 3.323482
• Log P: 3.323588
• 摩尔折射率: 121.652 cm^3
• 极化性: 42.533466 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7