2-amino-4-[6-(dimethylamino)pyridin-3-yl]-7-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile

• ChemBase编号: 778324
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c12c(c(c(c(n1)N)C#N)c1cnc(N(C)C)cc1)Cc1c2ccc(c1)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(nc1)N(C)C)Cc1c2ccc(c1)O
• InChI: InChI=1S/C20H17N5O/c1-25(2)17-6-3-11(10-23-17)18-15-8-12-7-13(26)4-5-14(12)19(15)24-20(22)16(18)9-21/h3-7,10,26H,8H2,1-2H3,(H2,22,24)
• InChIKey: YTCUJPAONPCRNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[6-(dimethylamino)pyridin-3-yl]-7-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[6-(dimethylamino)pyridin-3-yl]-7-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-[6-(dimethylamino)pyridin-3-yl]-7-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.284922
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8549232
• LogD (pH = 7.4): 3.33911
• Log P: 3.357314
• 摩尔折射率: 102.7823 cm^3
• 极化性: 39.901146 Å^3
• 极化表面积: 99.06 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: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -5.43
• 极化表面积: 99.06 Å^2
• 可自由旋转的化学键: 2