2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

• ChemBase编号: 860464
• 分子式: C14H17F3N6O
• 平均质量: 342.3195896
• 单一同位素质量: 342.14159385
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)Cn2nc(cc2N)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N6O/c1-8-5-10(14(15,16)17)21-12(20-8)3-4-19-13(24)7-23-11(18)6-9(2)22-23/h5-6H,3-4,7,18H2,1-2H3,(H,19,24)
• InChIKey: RWJFZZRUWGNFIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.239043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5785962
• LogD (pH = 7.4): 0.6011669
• Log P: 0.60146296
• 摩尔折射率: 91.9903 cm^3
• 极化性: 29.465218 Å^3
• 极化表面积: 98.72 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: 2
• Log P: 0.36
• LOG S: -2.0
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6