3-(2-methylphenyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 562172
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C1(c2c(C)cccc2)(CN(Cc2cnc(nc2)c2ncccc2)CC1)O
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H22N4O/c1-16-6-2-3-7-18(16)21(26)9-11-25(15-21)14-17-12-23-20(24-13-17)19-8-4-5-10-22-19/h2-8,10,12-13,26H,9,11,14-15H2,1H3
• InChIKey: YSOFLCHHZVMLQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-(2-methylphenyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• 别名: 3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol

理论计算性质

Provided by Chembridge

• Log P: 1.88
• LOG S: -2.32
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 112.5495 cm^3
• 极化性: 39.924137 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.679644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14905924
• LogD (pH = 7.4): 1.6272119
• Log P: 2.7824888