2-[1-(3-methylbut-2-en-1-yl)-4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 348114
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(CN(Cc2cnc(nc2)c2c(C)cccc2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C23H32N4O/c1-18(2)8-10-27-12-11-26(17-21(27)9-13-28)16-20-14-24-23(25-15-20)22-7-5-4-6-19(22)3/h4-8,14-15,21,28H,9-13,16-17H2,1-3H3
• InChIKey: RLMWQLPGOHGWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(3-methyl-2-buten-1-yl)-4-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8592061
• LogD (pH = 7.4): 2.6461194
• Log P: 3.4444337
• 摩尔折射率: 127.7135 cm^3
• 极化性: 45.420853 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -2.25
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7