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

• ChemBase编号: 704365
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(CCO)C)cc(nc1c1ccccc1)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1cc(C)nc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-15-10-19(22-20(21-15)16-6-4-3-5-7-16)24-12-17(18(13-24)14-26)11-23(2)8-9-25/h3-7,10,17-18,25-26H,8-9,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: AYPXYOVOCWRSKN-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-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): -2.234346
• LogD (pH = 7.4): 0.11404749
• Log P: 1.8427905
• 摩尔折射率: 115.6301 cm^3
• 极化性: 40.32348 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: 0.89
• LOG S: -1.55
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7