6-methyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}quinoline

• ChemBase编号: 573496
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c1(n(CC2CN(CC2)C)ccn1)c1c2c(nccc2)ccc1C
• Canonical SMILES: CN1CCC(C1)Cn1ccnc1c1c(C)ccc2c1cccn2
• InChI: InChI=1S/C19H22N4/c1-14-5-6-17-16(4-3-8-20-17)18(14)19-21-9-11-23(19)13-15-7-10-22(2)12-15/h3-6,8-9,11,15H,7,10,12-13H2,1-2H3
• InChIKey: ICGXEMYUJVFMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}quinoline
• IUPAC传统名: 6-methyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl}quinoline
• 别名: 6-methyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}quinoline

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.36
• 极化表面积: 33.95 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9805549
• LogD (pH = 7.4): 0.6067712
• Log P: 2.8586931
• 摩尔折射率: 103.5429 cm^3
• 极化性: 37.649544 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2