1-(2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 481574
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(c2c3c(nc(c2)NCCO)[nH]cc3)nccc1N1CC(O)CCC1
• Canonical SMILES: OCCNc1cc(c2nccc(n2)N2CCCC(C2)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H22N6O2/c25-9-7-19-15-10-14(13-3-5-20-17(13)22-15)18-21-6-4-16(23-18)24-8-1-2-12(26)11-24/h3-6,10,12,25-26H,1-2,7-9,11H2,(H2,19,20,22)
• InChIKey: IQPRQNAHFOTIOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-(2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.401905
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.5264952
• LogD (pH = 7.4): 1.6984067
• Log P: 1.7010554
• 摩尔折射率: 112.0608 cm^3
• 极化性: 38.14261 Å^3
• 极化表面积: 110.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.26
• LOG S: -3.32
• 极化表面积: 110.19 Å^2
• 可自由旋转的化学键: 5