3-[(cyclopentylamino)methyl]-N,N,7-trimethylquinolin-2-amine

• ChemBase编号: 824350
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: n1c(c(cc2c1cc(cc2)C)CNC1CCCC1)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CNC1CCCC1)N(C)C
• InChI: InChI=1S/C18H25N3/c1-13-8-9-14-11-15(12-19-16-6-4-5-7-16)18(21(2)3)20-17(14)10-13/h8-11,16,19H,4-7,12H2,1-3H3
• InChIKey: JZEXJJFTVUYVCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopentylamino)methyl]-N,N,7-trimethylquinolin-2-amine
• IUPAC传统名: 3-[(cyclopentylamino)methyl]-N,N,7-trimethylquinolin-2-amine
• 别名: 3-[(cyclopentylamino)methyl]-N,N,7-trimethyl-2-quinolinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0623454
• LogD (pH = 7.4): 2.2129345
• Log P: 4.259874
• 摩尔折射率: 89.4238 cm^3
• 极化性: 35.45951 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.13
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 3