4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]pyrimidine

• ChemBase编号: 315919
• 分子式: C17H20N8
• 平均质量: 336.3943
• 单一同位素质量: 336.18109268
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCN(c3nccnc3)CC2)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N1CCN(CC1)c1cnccn1)C
• InChI: InChI=1S/C17H20N8/c1-13-14(12-23(2)22-13)15-3-4-20-17(21-15)25-9-7-24(8-10-25)16-11-18-5-6-19-16/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: OCXYYLFHLSRICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]pyrimidine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[4-(2-pyrazinyl)-1-piperazinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3244628
• LogD (pH = 7.4): 1.3262016
• Log P: 1.3262237
• 摩尔折射率: 107.9043 cm^3
• 极化性: 36.54335 Å^3
• 极化表面积: 75.86 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: 0.6
• LOG S: -2.17
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3