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

• ChemBase编号: 741018
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: c1(c2nc(ncc2C)NCc2ccncc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCc2ccncc2)ncc1C
• InChI: InChI=1S/C15H16N6/c1-11-7-17-15(18-8-12-3-5-16-6-4-12)20-14(11)13-9-19-21(2)10-13/h3-7,9-10H,8H2,1-2H3,(H,17,18,20)
• InChIKey: QCHJEHINZNQPFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.128321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5713282
• LogD (pH = 7.4): 1.6808182
• Log P: 1.6824574
• 摩尔折射率: 94.0266 cm^3
• 极化性: 31.506117 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: 1.07
• LOG S: -0.85
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4