4-methyl-2-(pyridin-3-yl)-6-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 789080
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n1c(N2CCN(CC2)CCc2ccncc2)cc(nc1c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C21H24N6/c1-17-15-20(25-21(24-17)19-3-2-7-23-16-19)27-13-11-26(12-14-27)10-6-18-4-8-22-9-5-18/h2-5,7-9,15-16H,6,10-14H2,1H3
• InChIKey: CNNZKNUNBDFGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(pyridin-3-yl)-6-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-methyl-2-(pyridin-3-yl)-6-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}pyrimidine
• 别名: 4-methyl-2-pyridin-3-yl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.17350073
• LogD (pH = 7.4): 2.2823198
• Log P: 2.7875175
• 摩尔折射率: 118.5709 cm^3
• 极化性: 41.297497 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -0.77
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5