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

• ChemBase编号: 500960
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(CN2CC(N(CC2)C2CCCC2)CCO)ccc1)c1ncccn1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C20H29N5O/c26-14-8-19-16-23(12-13-24(19)17-5-1-2-6-17)15-18-7-3-11-25(18)20-21-9-4-10-22-20/h3-4,7,9-11,17,19,26H,1-2,5-6,8,12-16H2
• InChIKey: GLOYLCYMNAZILV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0972455
• LogD (pH = 7.4): 0.40626648
• Log P: 2.1828842
• 摩尔折射率: 114.1321 cm^3
• 极化性: 40.168133 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -1.87
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6