2-({[(3R,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 732079
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(CCO)C)c(c(nc1N(C)C)C)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(nc(c1C)C)N(C)C)C
• InChI: InChI=1S/C17H31N5O2/c1-12-13(2)18-17(20(3)4)19-16(12)22-9-14(15(10-22)11-24)8-21(5)6-7-23/h14-15,23-24H,6-11H2,1-5H3/t14-,15-/m1/s1
• InChIKey: RHTGKBNIKNEHRB-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195683
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.355977
• LogD (pH = 7.4): -1.4845452
• Log P: 0.5480021
• 摩尔折射率: 99.6348 cm^3
• 极化性: 36.646793 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.42
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7