4-(5-ethyl-2-methylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 841055
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c2nc(ncc2CC)C)c2c(nc(c1)NCc1ccncc1)[nH]cc2
• Canonical SMILES: CCc1cnc(nc1c1cc(NCc2ccncc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H20N6/c1-3-15-12-23-13(2)25-19(15)17-10-18(26-20-16(17)6-9-22-20)24-11-14-4-7-21-8-5-14/h4-10,12H,3,11H2,1-2H3,(H2,22,24,26)
• InChIKey: YGYTWWIJVUZKTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethyl-2-methylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(5-ethyl-2-methylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(5-ethyl-2-methylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.83501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1889174
• LogD (pH = 7.4): 3.4296212
• Log P: 3.43323
• 摩尔折射率: 103.5983 cm^3
• 极化性: 40.220814 Å^3
• 极化表面积: 79.38 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: 2.12
• LOG S: -2.22
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5