2-({[(3R,4R)-4-(hydroxymethyl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 645150
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C16H23N5O3/c1-19(5-6-22)7-12-8-21(9-13(12)11-23)15(24)14-10-20-4-2-3-17-16(20)18-14/h2-4,10,12-13,22-23H,5-9,11H2,1H3/t12-,13-/m1/s1
• InChIKey: HDPOQQGQWCLJHW-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.3442845
• LogD (pH = 7.4): -3.7495978
• Log P: -2.1447184
• 摩尔折射率: 91.4525 cm^3
• 极化性: 33.916622 Å^3
• 极化表面积: 94.2 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: 6
• 质子供体: 2
• Log P: -2.39
• LOG S: -0.9
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 6