N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6,7-dimethoxy-4-methylquinolin-2-amine

• ChemBase编号: 781163
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(c(nnc1)CCNc1nc2c(cc(c(c2)OC)OC)c(c1)C)CC
• Canonical SMILES: COc1cc2nc(NCCc3nncn3CC)cc(c2cc1OC)C
• InChI: InChI=1S/C18H23N5O2/c1-5-23-11-20-22-18(23)6-7-19-17-8-12(2)13-9-15(24-3)16(25-4)10-14(13)21-17/h8-11H,5-7H2,1-4H3,(H,19,21)
• InChIKey: MMTDSIBSWKYEBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6,7-dimethoxy-4-methylquinolin-2-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6,7-dimethoxy-4-methylquinolin-2-amine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6,7-dimethoxy-4-methylquinolin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3797451
• LogD (pH = 7.4): 1.6626537
• Log P: 1.9324297
• 摩尔折射率: 99.9095 cm^3
• 极化性: 37.605263 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.63
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 7