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

• ChemBase编号: 363079
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(c2cc(ncn2)NCCO)CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1ncnc(c1)NCCO
• InChI: InChI=1S/C20H29N5O2/c1-16-2-4-17(5-3-16)13-24-8-9-25(14-18(24)6-10-26)20-12-19(21-7-11-27)22-15-23-20/h2-5,12,15,18,26-27H,6-11,13-14H2,1H3,(H,21,22,23)
• InChIKey: PXIHYDVNALYXRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.420948
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.5166804
• LogD (pH = 7.4): 1.0458467
• Log P: 1.6440094
• 摩尔折射率: 110.7958 cm^3
• 极化性: 40.77717 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.14
• LOG S: -2.73
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 8