2-(dimethylamino)-4-methyl-N-[3-(methylsulfanyl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 656315
• 分子式: C12H20N4OS
• 平均质量: 268.3784
• 单一同位素质量: 268.13578228
• SMILES: c1(nc(c(C(=O)NCCCSC)cn1)C)N(C)C
• Canonical SMILES: CSCCCNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C12H20N4OS/c1-9-10(8-14-12(15-9)16(2)3)11(17)13-6-5-7-18-4/h8H,5-7H2,1-4H3,(H,13,17)
• InChIKey: FBDVQRLFJBGRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[3-(methylsulfanyl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[3-(methylsulfanyl)propyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[3-(methylthio)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.103852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0494932
• LogD (pH = 7.4): 1.0504756
• Log P: 1.0504882
• 摩尔折射率: 77.5008 cm^3
• 极化性: 28.401278 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: 1.83
• LOG S: -2.72
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6