3-butanamido-4-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}benzamide

• ChemBase编号: 736982
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(NC(=O)CCC)cc(C(=O)NCCCNc2ncc(cc2)C)ccc1C
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)C(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C21H28N4O2/c1-4-6-20(26)25-18-13-17(9-8-16(18)3)21(27)23-12-5-11-22-19-10-7-15(2)14-24-19/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,22,24)(H,23,27)(H,25,26)
• InChIKey: CKTGSULBHPYXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-4-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}benzamide
• IUPAC传统名: 3-butanamido-4-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}benzamide
• 别名: 3-(butyrylamino)-4-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}benzamide

理论计算性质

JChem

• 摩尔折射率: 111.5112 cm^3
• 极化性: 40.611088 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.907841
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9491898
• LogD (pH = 7.4): 3.0214515
• Log P: 3.1684637

Provided by Chembridge

• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 3
• Log P: 3.1
• LOG S: -4.53