5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 650252
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: c1(c2nc(ncc2C)NCc2cnccc2)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NCc1cccnc1
• InChI: InChI=1S/C15H16N6/c1-11-8-17-15(18-10-12-4-3-6-16-9-12)20-14(11)13-5-7-19-21(13)2/h3-9H,10H2,1-2H3,(H,17,18,20)
• InChIKey: UMLYEQVPCUMAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(2-methylpyrazol-3-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-(3-pyridinylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.032467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.526521
• LogD (pH = 7.4): 1.6014018
• Log P: 1.6024586
• 摩尔折射率: 93.9041 cm^3
• 极化性: 31.49886 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.03
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4