4-(3-methoxy-6-methylpyridin-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 566634
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c2nc(ccc2OC)C)c2c(nc(c1)NCc1ccncc1)[nH]cc2
• Canonical SMILES: COc1ccc(nc1c1cc(NCc2ccncc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H19N5O/c1-13-3-4-17(26-2)19(24-13)16-11-18(25-20-15(16)7-10-22-20)23-12-14-5-8-21-9-6-14/h3-11H,12H2,1-2H3,(H2,22,23,25)
• InChIKey: IPHOCOBMTRUMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxy-6-methylpyridin-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(3-methoxy-6-methylpyridin-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(3-methoxy-6-methylpyridin-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.805688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3437421
• LogD (pH = 7.4): 2.5813847
• Log P: 2.584936
• 摩尔折射率: 101.5652 cm^3
• 极化性: 40.021076 Å^3
• 极化表面积: 75.72 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: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -2.52
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5