(4-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-1-methylpiperazin-2-yl)methanol

• ChemBase编号: 388175
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c2c(OC)cccc2)ncc(CN2CC(N(CC2)C)CO)cn1
• Canonical SMILES: OCC1CN(CCN1C)Cc1cnc(nc1)c1ccccc1OC
• InChI: InChI=1S/C18H24N4O2/c1-21-7-8-22(12-15(21)13-23)11-14-9-19-18(20-10-14)16-5-3-4-6-17(16)24-2/h3-6,9-10,15,23H,7-8,11-13H2,1-2H3
• InChIKey: ZKTRLPXXODBYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-1-methylpiperazin-2-yl)methanol
• IUPAC传统名: (4-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-1-methylpiperazin-2-yl)methanol
• 别名: (4-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-1-methylpiperazin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.072546
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0020554
• LogD (pH = 7.4): 0.7471995
• Log P: 1.3300663
• 摩尔折射率: 105.1519 cm^3
• 极化性: 37.170185 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.21
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5