[(3R,4R)-4-(piperidin-1-ylmethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase编号: 719207
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H25N5O/c23-11-14-10-22(9-13(14)8-21-6-2-1-3-7-21)17-15-4-5-18-16(15)19-12-20-17/h4-5,12-14,23H,1-3,6-11H2,(H,18,19,20)/t13-,14-/m1/s1
• InChIKey: NRPOJFGCDYOFOS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.567587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6113234
• LogD (pH = 7.4): -1.0796555
• Log P: 1.1230729
• 摩尔折射率: 92.5163 cm^3
• 极化性: 35.1645 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.17
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 4