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

• ChemBase编号: 559409
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(CCO)C)cc(nc1N)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C14H25N5O2/c1-10-5-13(17-14(15)16-10)19-7-11(12(8-19)9-21)6-18(2)3-4-20/h5,11-12,20-21H,3-4,6-9H2,1-2H3,(H2,15,16,17)/t11-,12-/m1/s1
• InChIKey: AWGPYENKCYIHBM-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.189249
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.990624
• LogD (pH = 7.4): -3.3072264
• Log P: -0.90238905
• 摩尔折射率: 84.8654 cm^3
• 极化性: 31.2135 Å^3
• 极化表面积: 98.74 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: 3
• Log P: -0.85
• LOG S: 0.38
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6