2-amino-4-(1-ethyl-1H-indol-6-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase编号: 673731
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(c(c2cc3n(ccc3cc2)CC)c2c(nc1N)CCOC2)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc3c(c1)n(CC)cc3)COCC2
• InChI: InChI=1S/C19H18N4O/c1-2-23-7-5-12-3-4-13(9-17(12)23)18-14(10-20)19(21)22-16-6-8-24-11-15(16)18/h3-5,7,9H,2,6,8,11H2,1H3,(H2,21,22)
• InChIKey: JXHANBVRDOJCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-ethyl-1H-indol-6-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1-ethylindol-6-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-(1-ethyl-1H-indol-6-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.47536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6450868
• LogD (pH = 7.4): 2.6491096
• Log P: 2.649161
• 摩尔折射率: 94.8035 cm^3
• 极化性: 37.61527 Å^3
• 极化表面积: 76.86 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.8
• 极化表面积: 76.86 Å^2
• 可自由旋转的化学键: 2