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

• ChemBase编号: 347214
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(c2nc(cnc2C)C)c2c(nc(c1)NCc1ccncc1)[nH]cc2
• Canonical SMILES: Cc1cnc(c(n1)c1cc(NCc2ccncc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C19H18N6/c1-12-10-22-13(2)18(24-12)16-9-17(25-19-15(16)5-8-21-19)23-11-14-3-6-20-7-4-14/h3-10H,11H2,1-2H3,(H2,21,23,25)
• InChIKey: CSQZXWJKRUVWFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.374596 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• Acid pKa: 14.816439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4591924
• LogD (pH = 7.4): 1.6534591
• Log P: 1.656305
• 摩尔折射率: 97.5366 cm^3
• 里宾斯基五规则: true

Provided by Chembridge

• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.03