N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 598042
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1c(nc(cc1N(Cc1c(nn(c1)C)C)C)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C16H24N6/c1-12-9-15(18-16(17-12)22-7-5-6-8-22)20(3)10-14-11-21(4)19-13(14)2/h9,11H,5-8,10H2,1-4H3
• InChIKey: PDIOJUSABXZXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-N,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.62974024
• LogD (pH = 7.4): 1.9315369
• Log P: 2.3599377
• 摩尔折射率: 102.079 cm^3
• 极化性: 32.819878 Å^3
• 极化表面积: 50.08 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.73
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4