N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 738796
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(C(=O)N(CCc2ncccc2)C)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N(CCc2ccccn2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H23N5O/c1-16-7-6-9-19-20(13-21(26-22(16)19)17-14-25-28(3)15-17)23(29)27(2)12-10-18-8-4-5-11-24-18/h4-9,11,13-15H,10,12H2,1-3H3
• InChIKey: CKWJNFAZXZRJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide
• 别名: N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(2-pyridin-2-ylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1844912
• LogD (pH = 7.4): 3.22795
• Log P: 3.2285354
• 摩尔折射率: 124.1928 cm^3
• 极化性: 45.34231 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: 2.38
• LOG S: -2.75
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5