4-(2,6-dimethylpyridin-3-yl)-2-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine

• ChemBase编号: 390938
• 分子式: C18H15N5
• 平均质量: 301.3452
• 单一同位素质量: 301.13274551
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)c1c2c([nH]cc2)ncc1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C18H15N5/c1-11-3-4-13(12(2)22-11)16-7-10-21-18(23-16)15-6-9-20-17-14(15)5-8-19-17/h3-10H,1-2H3,(H,19,20)
• InChIKey: ALMRJTRVZAXYSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-2-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-2-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine
• 别名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 14.79135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3596005
• LogD (pH = 7.4): 2.837687
• Log P: 2.8491504
• 摩尔折射率: 98.8059 cm^3
• 极化性: 36.138702 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.41
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2