1-{6-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,2,3,4-tetrahydroquinolin-1-yl}ethan-1-one

• ChemBase编号: 727137
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: N1(c2c(cc(c3c4c(nc(c3)NC)[nH]cc4)cc2)CCC1)C(=O)C
• Canonical SMILES: CNc1cc(c2ccc3c(c2)CCCN3C(=O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H20N4O/c1-12(24)23-9-3-4-14-10-13(5-6-17(14)23)16-11-18(20-2)22-19-15(16)7-8-21-19/h5-8,10-11H,3-4,9H2,1-2H3,(H2,20,21,22)
• InChIKey: AZQLITUQXJXSBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,2,3,4-tetrahydroquinolin-1-yl}ethan-1-one
• IUPAC传统名: 1-{6-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,4-dihydro-2H-quinolin-1-yl}ethanone
• 别名: 4-(1-acetyl-1,2,3,4-tetrahydroquinolin-6-yl)-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.049313
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8022826
• LogD (pH = 7.4): 2.4970357
• Log P: 2.5224922
• 摩尔折射率: 96.4732 cm^3
• 极化性: 37.60703 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.32
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2