2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 794682
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc2c1cc[nH]2)CC
• InChI: InChI=1S/C16H25N5O2/c1-2-20(5-6-22)7-12-8-21(9-13(12)10-23)16-14-3-4-17-15(14)18-11-19-16/h3-4,11-13,22-23H,2,5-10H2,1H3,(H,17,18,19)/t12-,13-/m1/s1
• InChIKey: LNOABSGSJQVYBR-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-(ethyl{[(3R*,4R*)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 13.55792
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.907631
• LogD (pH = 7.4): -2.222522
• Log P: -0.06058729
• 摩尔折射率: 91.4152 cm^3
• 极化性: 34.67654 Å^3
• 极化表面积: 88.51 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: -0.33
• LOG S: -0.24
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 7