N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,4,6-trimethylquinolin-2-amine

• ChemBase编号: 332933
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(n(ccn1)CC)CN(c1nc2c(c(c1)C)cc(cc2)C)C
• Canonical SMILES: CCn1ccnc1CN(c1cc(C)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C18H22N4/c1-5-22-9-8-19-18(22)12-21(4)17-11-14(3)15-10-13(2)6-7-16(15)20-17/h6-11H,5,12H2,1-4H3
• InChIKey: ZTGZEPBHZQMFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,4,6-trimethylquinolin-2-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N,4,6-trimethylquinolin-2-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,4,6-trimethylquinolin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4812424
• LogD (pH = 7.4): 4.027006
• Log P: 4.1198983
• 摩尔折射率: 91.3435 cm^3
• 极化性: 35.342373 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.88
• LOG S: -4.66
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4