5-(8-methoxy-2-methylquinolin-5-yl)pyridin-2-amine

• ChemBase编号: 613878
• 分子式: C16H15N3O
• 平均质量: 265.3098
• 单一同位素质量: 265.12151212
• SMILES: c12c(nc(cc2)C)c(ccc1c1cnc(N)cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc(nc1)N
• InChI: InChI=1S/C16H15N3O/c1-10-3-5-13-12(11-4-8-15(17)18-9-11)6-7-14(20-2)16(13)19-10/h3-9H,1-2H3,(H2,17,18)
• InChIKey: CASPVUNFMCTLMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(8-methoxy-2-methylquinolin-5-yl)pyridin-2-amine
• IUPAC传统名: 5-(8-methoxy-2-methylquinolin-5-yl)pyridin-2-amine
• 别名: 5-(8-methoxy-2-methylquinolin-5-yl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5150717
• LogD (pH = 7.4): 2.2677023
• Log P: 2.2996838
• 摩尔折射率: 79.0272 cm^3
• 极化性: 32.511227 Å^3
• 极化表面积: 61.03 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: 2.92
• LOG S: -3.63
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2