4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 602883
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c12nc(cc(c3nc(c4c(nc(cc4)C)C)ccn3)c1cc[nH]2)NC
• Canonical SMILES: CNc1cc(c2nccc(n2)c2ccc(nc2C)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H18N6/c1-11-4-5-13(12(2)23-11)16-7-9-22-19(24-16)15-10-17(20-3)25-18-14(15)6-8-21-18/h4-10H,1-3H3,(H2,20,21,25)
• InChIKey: WEAZFDMZYNYIGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.630362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5206056
• LogD (pH = 7.4): 3.0203903
• Log P: 3.032138
• 摩尔折射率: 109.3132 cm^3
• 极化性: 39.092216 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.51
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 3