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

• ChemBase编号: 671899
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(CCO)C)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(nc(c1C)C)N1CCCC1)C
• InChI: InChI=1S/C19H33N5O2/c1-14-15(2)20-19(23-6-4-5-7-23)21-18(14)24-11-16(17(12-24)13-26)10-22(3)8-9-25/h16-17,25-26H,4-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: MLASMHUVBHKUJH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-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): -3.916122
• LogD (pH = 7.4): -1.0435234
• Log P: 0.9537996
• 摩尔折射率: 107.1758 cm^3
• 极化性: 39.599445 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: 1.34
• LOG S: -1.99
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7