[(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine

• ChemBase编号: 330037
• 分子式: C22H24N4S
• 平均质量: 376.51776
• 单一同位素质量: 376.17216779
• SMILES: n1c(c(cc2c1c(ccc2)C)CN(Cc1n(ccn1)CC)C)c1sccc1
• Canonical SMILES: CCn1ccnc1CN(Cc1cc2cccc(c2nc1c1cccs1)C)C
• InChI: InChI=1S/C22H24N4S/c1-4-26-11-10-23-20(26)15-25(3)14-18-13-17-8-5-7-16(2)21(17)24-22(18)19-9-6-12-27-19/h5-13H,4,14-15H2,1-3H3
• InChIKey: SAIFIWGGMSURRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1286657
• LogD (pH = 7.4): 4.4717073
• Log P: 4.655596
• 摩尔折射率: 111.757 cm^3
• 极化性: 45.469967 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.73
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6