2-(dimethylamino)-4-methyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 793914
• 分子式: C15H19F3N6O
• 平均质量: 356.3461696
• 单一同位素质量: 356.15724392
• SMILES: c1(nn(c(c1)C)CCNC(=O)c1c(nc(nc1)N(C)C)C)C(F)(F)F
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C15H19F3N6O/c1-9-7-12(15(16,17)18)22-24(9)6-5-19-13(25)11-8-20-14(23(3)4)21-10(11)2/h7-8H,5-6H2,1-4H3,(H,19,25)
• InChIKey: JOAAANNDBICYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.081514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7340953
• LogD (pH = 7.4): 1.7350802
• Log P: 1.7350929
• 摩尔折射率: 99.4073 cm^3
• 极化性: 31.085299 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.85
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6