(3R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 682837
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: n1c(N2C[C@@H](CC2)O)c(c(nc1N(C)C)C)C
• Canonical SMILES: O[C@@H]1CCN(C1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C12H20N4O/c1-8-9(2)13-12(15(3)4)14-11(8)16-6-5-10(17)7-16/h10,17H,5-7H2,1-4H3/t10-/m1/s1
• InChIKey: ZAJKRGWIYNIDNU-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]pyrrolidin-3-ol
• 别名: (3R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20681797
• LogD (pH = 7.4): 1.119962
• Log P: 1.4419582
• 摩尔折射率: 70.3306 cm^3
• 极化性: 25.29186 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.32
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2