4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 631230
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Nc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C15H22N6/c1-11-13(10-21(3)19-11)14-4-7-16-15(18-14)17-12-5-8-20(2)9-6-12/h4,7,10,12H,5-6,8-9H2,1-3H3,(H,16,17,18)
• InChIKey: JNZGZJNLVAEDDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.010848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0309274
• LogD (pH = 7.4): -0.27318
• Log P: 0.8204116
• 摩尔折射率: 96.5723 cm^3
• 极化性: 32.81877 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.09
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3