2-(dimethylamino)-N-[1-(4-methanesulfonylphenyl)propyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 788740
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)c2c(nc(nc2)N(C)C)C)CC)cc1)C
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H24N4O3S/c1-6-16(13-7-9-14(10-8-13)26(5,24)25)21-17(23)15-11-19-18(22(3)4)20-12(15)2/h7-11,16H,6H2,1-5H3,(H,21,23)
• InChIKey: JHKVIFTUERJSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[1-(4-methanesulfonylphenyl)propyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[1-(4-methanesulfonylphenyl)propyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{1-[4-(methylsulfonyl)phenyl]propyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.11895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5451422
• LogD (pH = 7.4): 1.5461184
• Log P: 1.5461309
• 摩尔折射率: 103.2225 cm^3
• 极化性: 39.08229 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.62
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6