1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]butan-2-ol

• ChemBase编号: 822660
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1(nc(c(c(n1)C)C)CC(O)CC)N1CCCC1
• Canonical SMILES: CCC(Cc1nc(nc(c1C)C)N1CCCC1)O
• InChI: InChI=1S/C14H23N3O/c1-4-12(18)9-13-10(2)11(3)15-14(16-13)17-7-5-6-8-17/h12,18H,4-9H2,1-3H3
• InChIKey: CHLBROOMKJOPAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]butan-2-ol
• IUPAC传统名: 1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]butan-2-ol
• 别名: 1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)butan-2-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.11
• 极化表面积: 49.25 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.995782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3533955
• LogD (pH = 7.4): 2.377076
• Log P: 2.3773866
• 摩尔折射率: 74.2065 cm^3
• 极化性: 27.748753 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4