4-cyclobutaneamido-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}benzamide

• ChemBase编号: 432963
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(Nc1ccc(C(=O)NCCNc2nccc(c2)C)cc1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)C(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C20H24N4O2/c1-14-9-10-21-18(13-14)22-11-12-23-19(25)16-5-7-17(8-6-16)24-20(26)15-3-2-4-15/h5-10,13,15H,2-4,11-12H2,1H3,(H,21,22)(H,23,25)(H,24,26)
• InChIKey: CTSZFGUADWEVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.449016
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3174788
• LogD (pH = 7.4): 2.380335
• Log P: 2.6743429
• 摩尔折射率: 104.3769 cm^3
• 极化性: 38.119286 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.75
• LOG S: -4.12
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7