2-(4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 581813
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc(c2c3c(nc(c2)NCCOC)[nH]cc3)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: COCCNc1cc(c2cc(C)nc(n2)c2ccccc2O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C21H21N5O2/c1-13-11-17(25-21(24-13)15-5-3-4-6-18(15)27)16-12-19(22-9-10-28-2)26-20-14(16)7-8-23-20/h3-8,11-12,27H,9-10H2,1-2H3,(H2,22,23,26)
• InChIKey: LZYHWHYLLFTMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-(4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.3116665
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.5316508
• LogD (pH = 7.4): 3.3184018
• Log P: 3.666661
• 摩尔折射率: 119.903 cm^3
• 极化性: 43.16705 Å^3
• 极化表面积: 95.95 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: 5
• 质子供体: 3
• Log P: 3.63
• LOG S: -4.46
• 极化表面积: 95.95 Å^2
• 可自由旋转的化学键: 6