6-ethyl-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-methylquinoline-4-carboxamide

• ChemBase编号: 649724
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(c2c(CNC(=O)c3c4c(nc(c3)C)ccc(c4)CC)cccn2)cncc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C22H21N5O/c1-3-16-6-7-20-18(12-16)19(11-15(2)26-20)22(28)25-13-17-5-4-8-24-21(17)27-10-9-23-14-27/h4-12,14H,3,13H2,1-2H3,(H,25,28)
• InChIKey: OHHWXHFCBGYUMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.105426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7025874
• LogD (pH = 7.4): 3.135061
• Log P: 3.1589997
• 摩尔折射率: 118.9057 cm^3
• 极化性: 42.110397 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: 2.76
• LOG S: -4.26
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5