2-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 783918
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(n(ncc1)C)C(Nc1nc(nc(c1)C1CCNCC1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)Nc1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C17H26N6/c1-4-14(16-7-10-19-23(16)3)22-17-11-15(20-12(2)21-17)13-5-8-18-9-6-13/h7,10-11,13-14,18H,4-6,8-9H2,1-3H3,(H,20,21,22)
• InChIKey: JOSMJELERLBCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[1-(2-methylpyrazol-3-yl)propyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: 2-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.498064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6525129
• LogD (pH = 7.4): -0.6956591
• Log P: 1.8025668
• 摩尔折射率: 105.2134 cm^3
• 极化性: 35.049408 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -1.65
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5