2-amino-8,9-dimethyl-4-(pyridin-3-yl)-5H,6H-furo[2,3-h]quinoline-3-carbonitrile

• ChemBase编号: 500449
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c12c3nc(c(c(c3CCc1oc(c2C)C)c1cnccc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccnc1)CCc1c2c(C)c(o1)C
• InChI: InChI=1S/C19H16N4O/c1-10-11(2)24-15-6-5-13-17(12-4-3-7-22-9-12)14(8-20)19(21)23-18(13)16(10)15/h3-4,7,9H,5-6H2,1-2H3,(H2,21,23)
• InChIKey: AOGLBHPOPJUQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8,9-dimethyl-4-(pyridin-3-yl)-5H,6H-furo[2,3-h]quinoline-3-carbonitrile
• IUPAC传统名: 2-amino-8,9-dimethyl-4-(pyridin-3-yl)-5H,6H-furo[2,3-h]quinoline-3-carbonitrile
• 别名: 2-amino-8,9-dimethyl-4-pyridin-3-yl-5,6-dihydrofuro[2,3-h]quinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.889378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9773304
• LogD (pH = 7.4): 3.019694
• Log P: 3.0202684
• 摩尔折射率: 93.3961 cm^3
• 极化性: 36.63845 Å^3
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.56
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 1