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

• ChemBase编号: 567930
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(ncn1)NCCO)NCc1cnccc1
• Canonical SMILES: OCCNc1ncnc(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H19N7O/c27-7-6-21-17-9-16(24-12-25-17)15-8-18(26-19-14(15)3-5-22-19)23-11-13-2-1-4-20-10-13/h1-5,8-10,12,27H,6-7,11H2,(H,21,24,25)(H2,22,23,26)
• InChIKey: NGQDJHLPXTYTMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.76583
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.0578862
• LogD (pH = 7.4): 1.2792276
• Log P: 1.2825328
• 摩尔折射率: 106.1313 cm^3
• 极化性: 40.251442 Å^3
• 极化表面积: 111.64 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: 4
• Log P: 0.94
• LOG S: -1.34
• 极化表面积: 111.64 Å^2
• 可自由旋转的化学键: 7