2-(dimethylamino)-N-[2-methyl-5-({[1-(3-methylpyridin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 441468
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(Nc1cc(NC(=O)CN(C)C)c(cc1)C)NC(Cc1ncccc1C)C
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)NC(=O)NC(Cc1ncccc1C)C)C
• InChI: InChI=1S/C21H29N5O2/c1-14-7-6-10-22-18(14)11-16(3)23-21(28)24-17-9-8-15(2)19(12-17)25-20(27)13-26(4)5/h6-10,12,16H,11,13H2,1-5H3,(H,25,27)(H2,23,24,28)
• InChIKey: WLORNLCAFSHPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-methyl-5-({[1-(3-methylpyridin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-methyl-5-({[1-(3-methylpyridin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-{2-methyl-5-[({[1-methyl-2-(3-methylpyridin-2-yl)ethyl]amino}carbonyl)amino]phenyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.18275
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7021335
• LogD (pH = 7.4): 2.2980824
• Log P: 2.4989986
• 摩尔折射率: 113.9205 cm^3
• 极化性: 42.338226 Å^3
• 极化表面积: 86.36 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: 4
• 质子供体: 3
• Log P: 1.78
• LOG S: -2.22
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 7