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

• ChemBase编号: 821979
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(ncc1)C)NCc1cnccc1
• Canonical SMILES: Cc1nccc(n1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H16N6/c1-12-20-8-5-16(23-12)15-9-17(24-18-14(15)4-7-21-18)22-11-13-3-2-6-19-10-13/h2-10H,11H2,1H3,(H2,21,22,24)
• InChIKey: JDLYBBCPMZLYHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.838221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3122585
• LogD (pH = 7.4): 2.5102878
• Log P: 2.5131838
• 摩尔折射率: 93.9561 cm^3
• 极化性: 36.609386 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -1.17
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4