2-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 389240
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: N1(C(CN(Cc2cnc(nc2)c2cc(ccc2)C)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C25H31N5O/c1-19-5-3-7-22(13-19)25-26-14-21(15-27-25)16-29-10-11-30(24(18-29)9-12-31)17-23-8-4-6-20(2)28-23/h3-8,13-15,24,31H,9-12,16-18H2,1-2H3
• InChIKey: DSWVVEWQQUKLMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0418378
• LogD (pH = 7.4): 2.6646903
• Log P: 2.9509249
• 摩尔折射率: 135.1203 cm^3
• 极化性: 48.739918 Å^3
• 极化表面积: 65.38 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: 2.92
• LOG S: -2.8
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7