6-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 783032
• 分子式: C15H13F3N6O
• 平均质量: 350.2985296
• 单一同位素质量: 350.11029373
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CNC(=O)c2cnn3c2ncc(c3)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N6O/c1-8-4-19-13-10(5-21-24(13)7-8)14(25)20-6-12-22-9(2)3-11(23-12)15(16,17)18/h3-5,7H,6H2,1-2H3,(H,20,25)
• InChIKey: SMLVKGZQDDCMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.527392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.989704
• LogD (pH = 7.4): 1.9897113
• Log P: 1.9897144
• 摩尔折射率: 93.7707 cm^3
• 极化性: 29.706932 Å^3
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.15
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 3