3-[(cyclopropylamino)methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine

• ChemBase编号: 864000
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNC1CC1)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNC1CC1)c(n2)N(C)C
• InChI: InChI=1S/C18H25N3O3/c1-21(2)18-11(10-19-12-6-7-12)8-13-14(20-18)9-15(22-3)17(24-5)16(13)23-4/h8-9,12,19H,6-7,10H2,1-5H3
• InChIKey: KKXBCYJADNUHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopropylamino)methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• IUPAC传统名: 3-[(cyclopropylamino)methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• 别名: 3-[(cyclopropylamino)methyl]-5,6,7-trimethoxy-N,N-dimethyl-2-quinolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.79366565
• LogD (pH = 7.4): 0.90951055
• Log P: 2.3843014
• 摩尔折射率: 94.5702 cm^3
• 极化性: 37.473774 Å^3
• 极化表面积: 55.85 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: 3.01
• LOG S: -3.14
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 3