N-(2-{1-[2-(pyridin-3-yl)ethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide

• ChemBase编号: 750331
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(n(ccn1)CCc1cnccc1)c1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)c1nccn1CCc1cccnc1
• InChI: InChI=1S/C21H19N5O/c1-15(27)24-18-5-7-19-17(13-18)4-6-20(25-19)21-23-10-12-26(21)11-8-16-3-2-9-22-14-16/h2-7,9-10,12-14H,8,11H2,1H3,(H,24,27)
• InChIKey: JSFZZPQCWAQLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(pyridin-3-yl)ethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{1-[2-(pyridin-3-yl)ethyl]imidazol-2-yl}quinolin-6-yl)acetamide
• 别名: N-{2-[1-(2-pyridin-3-ylethyl)-1H-imidazol-2-yl]quinolin-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.2738285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4288502
• LogD (pH = 7.4): 2.675256
• Log P: 2.6798995
• 摩尔折射率: 114.6341 cm^3
• 极化性: 41.15947 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.82
• LOG S: -2.06
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5