1-[2-(2-butoxy-5-methylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 834144
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(c2c(ccc(c2)C)OCCCC)nccc1N1CC(CC1)O
• Canonical SMILES: CCCCOc1ccc(cc1c1nccc(n1)N1CCC(C1)O)C
• InChI: InChI=1S/C19H25N3O2/c1-3-4-11-24-17-6-5-14(2)12-16(17)19-20-9-7-18(21-19)22-10-8-15(23)13-22/h5-7,9,12,15,23H,3-4,8,10-11,13H2,1-2H3
• InChIKey: SWASMCQUHYEDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-butoxy-5-methylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: 1-[2-(2-butoxy-5-methylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: 1-[2-(2-butoxy-5-methylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.8299055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9963374
• LogD (pH = 7.4): 4.061197
• Log P: 4.062092
• 摩尔折射率: 107.1124 cm^3
• 极化性: 37.01634 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.77
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6