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

• ChemBase编号: 715069
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: c1(ncc(CN2C[C@H]([C@H](C2)CO)CN(CCO)C)cn1)N(C)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cnc(nc1)N(C)C)C
• InChI: InChI=1S/C16H29N5O2/c1-19(2)16-17-6-13(7-18-16)8-21-10-14(15(11-21)12-23)9-20(3)4-5-22/h6-7,14-15,22-23H,4-5,8-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: ASCZDWXSYVJILD-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.3885465
• LogD (pH = 7.4): -2.964439
• Log P: -0.85789406
• 摩尔折射率: 93.8027 cm^3
• 极化性: 35.34318 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: 0.01
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 8