2-amino-4-(6-methylquinolin-5-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase编号: 541172
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c1(c(c(nc2c1COCC2)N)C#N)c1c2c(nccc2)ccc1C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(C)ccc3c1cccn3)COCC2
• InChI: InChI=1S/C19H16N4O/c1-11-4-5-15-12(3-2-7-22-15)17(11)18-13(9-20)19(21)23-16-6-8-24-10-14(16)18/h2-5,7H,6,8,10H2,1H3,(H2,21,23)
• InChIKey: RRDFKIZFKJQLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(6-methylquinolin-5-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(6-methylquinolin-5-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-(6-methylquinolin-5-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.450535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5975769
• LogD (pH = 7.4): 2.640417
• Log P: 2.6409912
• 摩尔折射率: 93.0342 cm^3
• 极化性: 37.190365 Å^3
• 极化表面积: 84.82 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.33
• 极化表面积: 84.82 Å^2
• 可自由旋转的化学键: 1