N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 578011
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)N(CCn2c(ncc2)C)C)cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1ccncc1)CCn1ccnc1C
• InChI: InChI=1S/C22H21N5O/c1-16-24-11-12-27(16)14-13-26(2)22(28)19-15-21(17-7-9-23-10-8-17)25-20-6-4-3-5-18(19)20/h3-12,15H,13-14H2,1-2H3
• InChIKey: DBXUOLPVGADLOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.244055
• LogD (pH = 7.4): 2.0327015
• Log P: 2.2742877
• 摩尔折射率: 107.8396 cm^3
• 极化性: 43.58047 Å^3
• 极化表面积: 63.91 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: 0.92
• LOG S: -2.69
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5