(2R)-4-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-2-methylbutan-1-ol

• ChemBase编号: 539784
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: n1c(nc(c(c1NCC[C@H](CO)C)C)C)N(C)C
• Canonical SMILES: OC[C@@H](CCNc1nc(nc(c1C)C)N(C)C)C
• InChI: InChI=1S/C13H24N4O/c1-9(8-18)6-7-14-12-10(2)11(3)15-13(16-12)17(4)5/h9,18H,6-8H2,1-5H3,(H,14,15,16)/t9-/m1/s1
• InChIKey: PHWODLPEDQAIPY-SECBINFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.478184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09002717
• LogD (pH = 7.4): 1.4012641
• Log P: 1.8007858
• 摩尔折射率: 77.5108 cm^3
• 极化性: 27.853626 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 2.35
• LOG S: -3.05
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6