(4-{[1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 536178
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(N2CC(Cc3ccc(cc3)CO)CC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCC(C1)Cc1ccc(cc1)CO)C
• InChI: InChI=1S/C20H27N3O/c1-3-4-19-12-21-15(2)22-20(19)23-10-9-18(13-23)11-16-5-7-17(14-24)8-6-16/h5-8,12,18,24H,3-4,9-11,13-14H2,1-2H3
• InChIKey: KVRLZBBEFPFZDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (4-{[1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.051071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6432533
• LogD (pH = 7.4): 4.2767854
• Log P: 4.2963166
• 摩尔折射率: 99.8565 cm^3
• 极化性: 37.342667 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.37
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6