3-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine

• ChemBase编号: 722039
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(N2CCN(Cc3cnc(nc3)c3occc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C19H22N6O/c1-14-10-20-15(2)19(23-14)25-7-5-24(6-8-25)13-16-11-21-18(22-12-16)17-4-3-9-26-17/h3-4,9-12H,5-8,13H2,1-2H3
• InChIKey: JBIOIMDQVNITNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• IUPAC传统名: 3-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• 别名: 5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-2-(2-furyl)pyrimidine

理论计算性质

JChem

• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.51534647
• LogD (pH = 7.4): 1.6852381
• Log P: 1.7695419
• 摩尔折射率: 110.7983 cm^3
• 极化性: 38.16809 Å^3

Provided by Chembridge

• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.13