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

• ChemBase编号: 597713
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: N1(C(CN(Cc2cnc(nc2)c2c(C)cccc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C24H30N4O2/c1-18-5-3-4-6-23(18)24-25-13-20(14-26-24)15-27-10-11-28(21(16-27)9-12-29)17-22-8-7-19(2)30-22/h3-8,13-14,21,29H,9-12,15-17H2,1-2H3
• InChIKey: DSWOMVNSQHGLMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85003096
• LogD (pH = 7.4): 2.5610898
• Log P: 3.0369747
• 摩尔折射率: 130.7485 cm^3
• 极化性: 46.482292 Å^3
• 极化表面积: 65.63 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: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -2.37
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7