N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 383179
• 分子式: C15H19F3N6
• 平均质量: 340.3467696
• 单一同位素质量: 340.1623293
• SMILES: n1c(nc(C(F)(F)F)cc1N(CCc1c[nH]nc1)C)N1CCCC1
• Canonical SMILES: CN(c1nc(nc(c1)C(F)(F)F)N1CCCC1)CCc1c[nH]nc1
• InChI: InChI=1S/C15H19F3N6/c1-23(7-4-11-9-19-20-10-11)13-8-12(15(16,17)18)21-14(22-13)24-5-2-3-6-24/h8-10H,2-7H2,1H3,(H,19,20)
• InChIKey: FSIJNQHFENAPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.512666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.509856
• LogD (pH = 7.4): 3.5256758
• Log P: 3.5258813
• 摩尔折射率: 88.0367 cm^3
• 极化性: 30.48106 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.28
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5