2-{4-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 647068
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c(N2CC(N(CC2)CC(C)C)CCO)cc(nc1c1cnccc1)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C20H29N5O/c1-15(2)13-24-8-9-25(14-18(24)6-10-26)19-11-16(3)22-20(23-19)17-5-4-7-21-12-17/h4-5,7,11-12,15,18,26H,6,8-10,13-14H2,1-3H3
• InChIKey: CXMMRJOFFCFQTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[1-isobutyl-4-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.92174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6307733
• LogD (pH = 7.4): 1.4331537
• Log P: 2.6868587
• 摩尔折射率: 115.9323 cm^3
• 极化性: 40.65587 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.6
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6