dimethyl(2-{2-[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 671031
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N1CCOCC1)c1n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1c1cc2ccc(cc2nc1N1CCOCC1)C)C
• InChI: InChI=1S/C21H27N5O/c1-16-4-5-17-15-18(20-22-6-7-25(20)9-8-24(2)3)21(23-19(17)14-16)26-10-12-27-13-11-26/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: YUQGVOLGPFQOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-[2-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-1H-imidazol-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48581633
• LogD (pH = 7.4): 1.4852368
• Log P: 3.2769437
• 摩尔折射率: 119.8093 cm^3
• 极化性: 43.09913 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.51
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5