2-amino-8-hydroxy-4-(2-methoxypyrimidin-5-yl)-5H-indeno[1,2-b]pyridine-3-carbonitrile

• ChemBase编号: 622405
• 分子式: C18H13N5O2
• 平均质量: 331.32812
• 单一同位素质量: 331.10692468
• SMILES: c12c(c(c(c(n1)N)C#N)c1cnc(nc1)OC)Cc1c2cc(cc1)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)OC)Cc1c2cc(cc1)O
• InChI: InChI=1S/C18H13N5O2/c1-25-18-21-7-10(8-22-18)15-13-4-9-2-3-11(24)5-12(9)16(13)23-17(20)14(15)6-19/h2-3,5,7-8,24H,4H2,1H3,(H2,20,23)
• InChIKey: ZQOFQPOFTUYDQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-hydroxy-4-(2-methoxypyrimidin-5-yl)-5H-indeno[1,2-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-8-hydroxy-4-(2-methoxypyrimidin-5-yl)-5H-indeno[1,2-b]pyridine-3-carbonitrile
• 别名: 2-amino-8-hydroxy-4-(2-methoxypyrimidin-5-yl)-5H-indeno[1,2-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.46721
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4697084
• LogD (pH = 7.4): 2.4664016
• Log P: 2.4700894
• 摩尔折射率: 93.2706 cm^3
• 极化性: 36.686104 Å^3
• 极化表面积: 117.94 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: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -4.32
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 2