2-(dimethylamino)-4-methyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 382989
• 分子式: C11H15F3N4OS
• 平均质量: 308.3232096
• 单一同位素质量: 308.09186678
• SMILES: c1(nc(c(C(=O)NCCSC(F)(F)F)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCSC(F)(F)F
• InChI: InChI=1S/C11H15F3N4OS/c1-7-8(6-16-10(17-7)18(2)3)9(19)15-4-5-20-11(12,13)14/h6H,4-5H2,1-3H3,(H,15,19)
• InChIKey: CDCRMALYJVUUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{2-[(trifluoromethyl)thio]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.092826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1741354
• LogD (pH = 7.4): 2.1751175
• Log P: 2.1751301
• 摩尔折射率: 73.016 cm^3
• 极化性: 26.0575 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: 3.38
• LOG S: -4.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6