4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-(3,4-dimethylpiperazin-1-yl)pyrimidine

• ChemBase编号: 563969
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CC(N(CC2)C)C)ncc1
• Canonical SMILES: CN1CCN(CC1C)c1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C15H22N6/c1-11-9-21(8-7-19(11)3)15-16-6-5-14(17-15)13-10-20(4)18-12(13)2/h5-6,10-11H,7-9H2,1-4H3
• InChIKey: VJOFGMBWCZPBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-(3,4-dimethylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(3,4-dimethylpiperazin-1-yl)-4-(1,3-dimethylpyrazol-4-yl)pyrimidine
• 别名: 2-(3,4-dimethylpiperazin-1-yl)-4-(1,3-dimethyl-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): -0.48823163
• LogD (pH = 7.4): 1.2172366
• Log P: 1.6925658
• 摩尔折射率: 95.8249 cm^3
• 极化性: 32.8184 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: 0.54
• LOG S: -0.74
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2