2-[4-(4-amino-5-methylpyrimidin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 643856
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(N2CC(N(Cc3ccc(cc3)C)CC2)CCO)ncc(c1N)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1ncc(c(n1)N)C
• InChI: InChI=1S/C19H27N5O/c1-14-3-5-16(6-4-14)12-23-8-9-24(13-17(23)7-10-25)19-21-11-15(2)18(20)22-19/h3-6,11,17,25H,7-10,12-13H2,1-2H3,(H2,20,21,22)
• InChIKey: AGXGNIIDOSCFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-amino-5-methylpyrimidin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(4-amino-5-methylpyrimidin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(4-amino-5-methyl-2-pyrimidinyl)-1-(4-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Log P: 2.6301572
• 摩尔折射率: 103.6838 cm^3
• 极化性: 38.242096 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0086657135
• LogD (pH = 7.4): 2.112376

Provided by Chembridge

• Log P: 2.99
• LOG S: -3.23
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2