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

• ChemBase编号: 779475
• 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)n(ncc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)c1ccnn1C)C
• InChI: InChI=1S/C14H20N6/c1-11-10-15-14(20-8-6-18(2)7-9-20)17-13(11)12-4-5-16-19(12)3/h4-5,10H,6-9H2,1-3H3
• InChIKey: AEXDXLIOIABVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 5-methyl-2-(4-methylpiperazin-1-yl)-4-(2-methylpyrazol-3-yl)pyrimidine
• 别名: 5-methyl-2-(4-methyl-1-piperazinyl)-4-(1-methyl-1H-pyrazol-5-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.36809745
• LogD (pH = 7.4): 1.2497196
• Log P: 1.5780432
• 摩尔折射率: 91.7333 cm^3
• 极化性: 30.969078 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: 0.64
• LOG S: -0.72
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2