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

• ChemBase编号: 555272
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(ncc(CN2CC(c3c(C)cccc3)(CC2)O)cn1)N1CCCC1
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H26N4O/c1-16-6-2-3-7-18(16)20(25)8-11-23(15-20)14-17-12-21-19(22-13-17)24-9-4-5-10-24/h2-3,6-7,12-13,25H,4-5,8-11,14-15H2,1H3
• InChIKey: WYZFANQFCCGEBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.679606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06940007
• LogD (pH = 7.4): 1.7042923
• Log P: 2.6035225
• 摩尔折射率: 101.5829 cm^3
• 极化性: 38.292595 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.5
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4