2-{4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 678554
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(N2CC(N(CC=C(C)C)CC2)CCO)nc(nc(c1)C(C)C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C19H32N4O/c1-14(2)6-8-22-9-10-23(13-17(22)7-11-24)19-12-18(15(3)4)20-16(5)21-19/h6,12,15,17,24H,7-11,13H2,1-5H3
• InChIKey: VAQYRUDGUQPPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[4-(6-isopropyl-2-methylpyrimidin-4-yl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
• 别名: 2-[4-(6-isopropyl-2-methyl-4-pyrimidinyl)-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49937677
• LogD (pH = 7.4): 2.9428716
• Log P: 3.384445
• 摩尔折射率: 101.8779 cm^3
• 极化性: 38.31978 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 2.94
• LOG S: -3.13
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6