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

• ChemBase编号: 500074
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: N1(c2c(c(ncn2)C)C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc(c1C)C)CC
• InChI: InChI=1S/C16H28N4O2/c1-4-19(5-6-21)7-14-8-20(9-15(14)10-22)16-12(2)13(3)17-11-18-16/h11,14-15,21-22H,4-10H2,1-3H3/t14-,15-/m1/s1
• InChIKey: HIOSOIOYGSUCCF-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.19546
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7022457
• LogD (pH = 7.4): -1.861012
• Log P: 0.11798022
• 摩尔折射率: 90.0088 cm^3
• 极化性: 33.662106 Å^3
• 极化表面积: 72.72 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: 0.03
• LOG S: -0.47
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7