4-amino-2-(8-methoxy-2-methylquinolin-5-yl)pyrimidine-5-carbonitrile

• ChemBase编号: 726197
• 分子式: C16H13N5O
• 平均质量: 291.30732
• 单一同位素质量: 291.11201006
• SMILES: n1c(c2c3c(nc(cc3)C)c(cc2)OC)ncc(c1N)C#N
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ncc(c(n1)N)C#N
• InChI: InChI=1S/C16H13N5O/c1-9-3-4-11-12(5-6-13(22-2)14(11)20-9)16-19-8-10(7-17)15(18)21-16/h3-6,8H,1-2H3,(H2,18,19,21)
• InChIKey: YFFRJIUBKOAICW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-(8-methoxy-2-methylquinolin-5-yl)pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-(8-methoxy-2-methylquinolin-5-yl)pyrimidine-5-carbonitrile
• 别名: 4-amino-2-(8-methoxy-2-methylquinolin-5-yl)pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.32355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2543154
• LogD (pH = 7.4): 2.2561736
• Log P: 2.2561972
• 摩尔折射率: 93.8449 cm^3
• 极化性: 32.698925 Å^3
• 极化表面积: 97.71 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.15
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 2