2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 545454
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n1(c(CN2CC(N(Cc3nc(ccc3)C)CC2)CCO)ccc1)c1ncccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C22H28N6O/c1-18-5-2-6-19(25-18)15-27-13-12-26(16-20(27)8-14-29)17-21-7-3-11-28(21)22-23-9-4-10-24-22/h2-7,9-11,20,29H,8,12-17H2,1H3
• InChIKey: AMFKXQQEVUPVCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-[(6-methyl-2-pyridinyl)methyl]-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48718658
• LogD (pH = 7.4): 1.1918937
• Log P: 1.5478251
• 摩尔折射率: 124.2439 cm^3
• 极化性: 43.98967 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.82
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 7