2-(dimethylamino)-4-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 476976
• 分子式: C15H17F3N6O
• 平均质量: 354.3302896
• 单一同位素质量: 354.14159385
• SMILES: c1(nc(c(C(=O)NCc2nc(C(F)(F)F)cc(n2)C)cn1)C)N(C)C
• Canonical SMILES: Cc1nc(CNC(=O)c2cnc(nc2C)N(C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N6O/c1-8-5-11(15(16,17)18)23-12(21-8)7-19-13(25)10-6-20-14(24(3)4)22-9(10)2/h5-6H,7H2,1-4H3,(H,19,25)
• InChIKey: MRYQRXASDHWMGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.802163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7739426
• LogD (pH = 7.4): 1.7749213
• Log P: 1.7749339
• 摩尔折射率: 86.6443 cm^3
• 极化性: 30.651741 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.51
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5