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

• ChemBase编号: 408878
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: c1(c2nc(ncc2C)NCc2ncc(nc2)C)cn(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNc1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C15H17N7/c1-10-4-18-15(19-8-13-7-16-11(2)5-17-13)21-14(10)12-6-20-22(3)9-12/h4-7,9H,8H2,1-3H3,(H,18,19,21)
• InChIKey: HPUNXDRRSZJWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: 5-methyl-N-[(5-methyl-2-pyrazinyl)methyl]-4-(1-methyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.337569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6762193
• LogD (pH = 7.4): 0.67760926
• Log P: 0.6776271
• 摩尔折射率: 95.939 cm^3
• 极化性: 32.371677 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.87
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4