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

• ChemBase编号: 717099
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(c2cc(ncn2)NCCO)CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)c1ncnc(c1)NCCO
• InChI: InChI=1S/C19H27N5O2/c25-10-6-17-14-24(19-12-18(20-7-11-26)21-15-22-19)9-8-23(17)13-16-4-2-1-3-5-16/h1-5,12,15,17,25-26H,6-11,13-14H2,(H,20,21,22)
• InChIKey: KGILBOCDMDKBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-(1-benzyl-4-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-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): -2.0461068
• LogD (pH = 7.4): 0.51642764
• Log P: 1.1305879
• 摩尔折射率: 105.7546 cm^3
• 极化性: 39.01386 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: 1.68
• LOG S: -2.23
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 8