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

• ChemBase编号: 819062
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c1(N2CCN(c3cc(ncn3)OC)CC2)c(C#N)nccn1
• Canonical SMILES: COc1ncnc(c1)N1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C14H15N7O/c1-22-13-8-12(18-10-19-13)20-4-6-21(7-5-20)14-11(9-15)16-2-3-17-14/h2-3,8,10H,4-7H2,1H3
• InChIKey: VXXVDWYHPSLKMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.2613626
• LogD (pH = 7.4): 1.32741
• Log P: 1.328322
• 摩尔折射率: 82.139 cm^3
• 极化性: 29.665886 Å^3
• 极化表面积: 91.06 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: 6
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.38
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 3