3-[4-(6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]pyrazine-2-carbonitrile

• ChemBase编号: 414008
• 分子式: C20H19N7
• 平均质量: 357.41176
• 单一同位素质量: 357.17019364
• SMILES: n1c(N2CCN(c3c(C#N)nccn3)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N7/c1-15-13-18(25-19(24-15)16-5-3-2-4-6-16)26-9-11-27(12-10-26)20-17(14-21)22-7-8-23-20/h2-8,13H,9-12H2,1H3
• InChIKey: WJPXUKGKGGXWRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[4-(6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]pyrazine-2-carbonitrile
• 别名: 3-[4-(6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.904682
• LogD (pH = 7.4): 3.6261275
• Log P: 3.6507428
• 摩尔折射率: 115.3649 cm^3
• 极化性: 39.13016 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.23
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 3