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

• ChemBase编号: 454246
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(N2CC(N(CC2)CC(C)C)CCO)nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C20H35N5O/c1-15(2)13-24-9-10-25(14-18(24)6-11-26)20-12-19(22-16(3)23-20)17-4-7-21-8-5-17/h12,15,17-18,21,26H,4-11,13-14H2,1-3H3
• InChIKey: UVJOUBYBMRVKDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921741
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.126824
• LogD (pH = 7.4): -1.4691525
• Log P: 2.0935159
• 摩尔折射率: 107.7341 cm^3
• 极化性: 41.198124 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -1.97
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6