3-cyclopropaneamido-4-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}benzamide

• ChemBase编号: 610522
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(Nc1cc(C(=O)NCCNc2nccc(c2)C)ccc1C)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C20H24N4O2/c1-13-7-8-21-18(11-13)22-9-10-23-19(25)16-4-3-14(2)17(12-16)24-20(26)15-5-6-15/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,21,22)(H,23,25)(H,24,26)
• InChIKey: OYYCZWUHNGUNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-4-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}benzamide
• IUPAC传统名: 3-cyclopropaneamido-4-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}benzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-4-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.763312
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3863316
• LogD (pH = 7.4): 2.449188
• Log P: 2.7431955
• 摩尔折射率: 104.8171 cm^3
• 极化性: 38.04361 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: 2.04
• LOG S: -3.51
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7