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

• ChemBase编号: 617647
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: N1(c2cc(ncn2)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc(c1)C)C
• InChI: InChI=1S/C14H24N4O2/c1-11-5-14(16-10-15-11)18-7-12(13(8-18)9-20)6-17(2)3-4-19/h5,10,12-13,19-20H,3-4,6-9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: XSPLPEBATAPKAA-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(6-methylpyrimidin-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): -4.57683
• LogD (pH = 7.4): -2.4690132
• Log P: -0.7522491
• 摩尔折射率: 80.219 cm^3
• 极化性: 30.061672 Å^3
• 极化表面积: 72.72 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: 5
• 质子供体: 2
• Log P: -0.96
• LOG S: 0.55
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6