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

• ChemBase编号: 732368
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNC1CCCC1)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNC1CCCC1)c(n2)N(C)C
• InChI: InChI=1S/C20H29N3O3/c1-23(2)20-13(12-21-14-8-6-7-9-14)10-15-16(22-20)11-17(24-3)19(26-5)18(15)25-4/h10-11,14,21H,6-9,12H2,1-5H3
• InChIKey: STFMDVMLUZLIDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopentylamino)methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• IUPAC传统名: 3-[(cyclopentylamino)methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• 别名: 3-[(cyclopentylamino)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): -0.08211317
• LogD (pH = 7.4): 1.2168511
• Log P: 3.2734387
• 摩尔折射率: 103.7722 cm^3
• 极化性: 41.160965 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: 4.12
• LOG S: -3.8
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 3