2-{4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 497499
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nc(cc(n1)C)NC)N1CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C20H29N5O/c1-15-4-6-17(7-5-15)13-24-9-10-25(14-18(24)8-11-26)20-22-16(2)12-19(21-3)23-20/h4-7,12,18,26H,8-11,13-14H2,1-3H3,(H,21,22,23)
• InChIKey: UQYFEKZKBCKQFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methylbenzyl)-4-[4-methyl-6-(methylamino)-2-pyrimidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9326211
• LogD (pH = 7.4): 1.9348874
• Log P: 2.54981
• 摩尔折射率: 108.7275 cm^3
• 极化性: 40.082966 Å^3
• 极化表面积: 64.52 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: 4
• 质子供体: 2
• Log P: 3.78
• LOG S: -4.01
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6