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

• ChemBase编号: 759781
• 分子式: C21H17N7
• 平均质量: 367.40658
• 单一同位素质量: 367.15454358
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(ncnc2cc1)N)NCc1cnccc1
• Canonical SMILES: Nc1ncnc2c1cc(cc2)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H17N7/c22-20-17-8-14(3-4-18(17)26-12-27-20)16-9-19(28-21-15(16)5-7-24-21)25-11-13-2-1-6-23-10-13/h1-10,12H,11H2,(H2,22,26,27)(H2,24,25,28)
• InChIKey: URLKKURFZGUHPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.046518
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9003776
• LogD (pH = 7.4): 2.6389663
• Log P: 2.6604075
• 摩尔折射率: 110.7958 cm^3
• 极化性: 43.532013 Å^3
• 极化表面积: 105.4 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: 3
• Log P: 1.95
• LOG S: -3.35
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4