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

• ChemBase编号: 793535
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(c2c(c(ncn2)Oc2c(nccc2)C)C)c2c(nc(c1)N)[nH]cc2
• Canonical SMILES: Nc1cc(c2ncnc(c2C)Oc2cccnc2C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H16N6O/c1-10-16(13-8-15(19)24-17-12(13)5-7-21-17)22-9-23-18(10)25-14-4-3-6-20-11(14)2/h3-9H,1-2H3,(H3,19,21,24)
• InChIKey: OSWCVMSHAMTWMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-{5-methyl-6-[(2-methyl-3-pyridinyl)oxy]-4-pyrimidinyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.841507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1830807
• LogD (pH = 7.4): 2.6114123
• Log P: 2.6187582
• 摩尔折射率: 95.4127 cm^3
• 极化性: 37.25042 Å^3
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.54
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 3