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

• ChemBase编号: 781880
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(ncn1)NC(C)C)NCCO
• Canonical SMILES: OCCNc1cc(c2ncnc(c2)NC(C)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H20N6O/c1-10(2)21-15-8-13(19-9-20-15)12-7-14(17-5-6-23)22-16-11(12)3-4-18-16/h3-4,7-10,23H,5-6H2,1-2H3,(H2,17,18,22)(H,19,20,21)
• InChIKey: RYBMJXUNWQSFDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.766483
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.3916148
• LogD (pH = 7.4): 1.5467271
• Log P: 1.5491151
• 摩尔折射率: 92.843 cm^3
• 极化性: 35.24192 Å^3
• 极化表面积: 98.75 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: 4
• 质子供体: 4
• Log P: 1.78
• LOG S: -3.0
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 6