5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase编号: 389445
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(c2nc(N3CCN(CC3)C)ncc2C)cn(nc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C14H20N6/c1-11-8-15-14(20-6-4-18(2)5-7-20)17-13(11)12-9-16-19(3)10-12/h8-10H,4-7H2,1-3H3
• InChIKey: LOUDYAVZVZZTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 5-methyl-2-(4-methylpiperazin-1-yl)-4-(1-methylpyrazol-4-yl)pyrimidine
• 别名: 5-methyl-2-(4-methyl-1-piperazinyl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2901548
• LogD (pH = 7.4): 1.3285322
• Log P: 1.6580421
• 摩尔折射率: 91.8558 cm^3
• 极化性: 30.976582 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -0.54
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2