2-(1-methyl-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 443283
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1(c(CN2CC(N(CC2)C)CCO)ccc1)c1ncccn1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C16H23N5O/c1-19-9-10-20(12-14(19)5-11-22)13-15-4-2-8-21(15)16-17-6-3-7-18-16/h2-4,6-8,14,22H,5,9-13H2,1H3
• InChIKey: QNZAZXXEWGOPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-methyl-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-methyl-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8670049
• LogD (pH = 7.4): -0.09368154
• Log P: 0.8281824
• 摩尔折射率: 97.7189 cm^3
• 极化性: 33.528584 Å^3
• 极化表面积: 57.42 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: 0.87
• LOG S: -0.62
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5