6-methyl-3-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-amine

• ChemBase编号: 703867
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(c2c(nc(cc2)C)N)c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: Cc1ccc(c(n1)N)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H18N6/c1-12-5-6-14(18(20)24-12)16-10-17(25-19-15(16)7-9-22-19)23-11-13-4-2-3-8-21-13/h2-10H,11H2,1H3,(H2,20,24)(H2,22,23,25)
• InChIKey: SJKJMEKKIMNEJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.006576
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.28860047
• LogD (pH = 7.4): 1.9997098
• Log P: 2.2037604
• 摩尔折射率: 99.9657 cm^3
• 极化性: 38.643658 Å^3
• 极化表面积: 92.51 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: 3
• 质子供体: 3
• Log P: 2.29
• LOG S: -2.27
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4