6-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 865156
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(nc(NC(c2n(ncc2)C)CC)cc(n1)C)c1cnccc1
• Canonical SMILES: CCC(c1ccnn1C)Nc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H20N6/c1-4-14(15-7-9-19-23(15)3)21-16-10-12(2)20-17(22-16)13-6-5-8-18-11-13/h5-11,14H,4H2,1-3H3,(H,20,21,22)
• InChIKey: WIZQHDZKOGVTML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.279858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9039725
• LogD (pH = 7.4): 2.3844783
• Log P: 2.3959095
• 摩尔折射率: 113.4116 cm^3
• 极化性: 34.50434 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 2.13
• LOG S: -3.27
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5