5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-methylpyridin-2-amine

• ChemBase编号: 324288
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(nc1)N)C)NCCOC
• Canonical SMILES: COCCNc1cc(c2cnc(c(c2)C)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H19N5O/c1-10-7-11(9-20-15(10)17)13-8-14(18-5-6-22-2)21-16-12(13)3-4-19-16/h3-4,7-9H,5-6H2,1-2H3,(H2,17,20)(H2,18,19,21)
• InChIKey: IRRGWRUNMSIJIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-methylpyridin-2-amine
• IUPAC传统名: 5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-methylpyridin-2-amine
• 别名: 4-(6-amino-5-methylpyridin-3-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.028476
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.567483
• LogD (pH = 7.4): 1.8557023
• Log P: 1.9505634
• 摩尔折射率: 89.5254 cm^3
• 极化性: 34.295017 Å^3
• 极化表面积: 88.85 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: 3
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.02
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5