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

• ChemBase编号: 706550
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: N1(c2c(C(C)C)cncn2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncncc1C(C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-12(2)15-6-17-11-18-16(15)20-8-13(14(9-20)10-22)7-19(3)4-5-21/h6,11-14,21-22H,4-5,7-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: NIQUOOHMAKSOJF-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195683
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0137987
• LogD (pH = 7.4): -1.3418397
• Log P: 0.36138985
• 摩尔折射率: 89.8183 cm^3
• 极化性: 33.737778 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: -0.08
• LOG S: -0.37
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7