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

• ChemBase编号: 765257
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCO)CC)nc(ccn1)N
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nccc(n1)N)CC
• InChI: InChI=1S/C14H25N5O2/c1-2-18(5-6-20)7-11-8-19(9-12(11)10-21)14-16-4-3-13(15)17-14/h3-4,11-12,20-21H,2,5-10H2,1H3,(H2,15,16,17)/t11-,12-/m1/s1
• InChIKey: QCNUBSKWSAXVDF-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195415
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.2875376
• LogD (pH = 7.4): -2.8312204
• Log P: -0.6769513
• 摩尔折射率: 85.0225 cm^3
• 极化性: 31.289555 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 0.25
• LOG S: -0.56
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 7