2-(dimethylamino)-N-[2-methyl-5-({[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 582794
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(c(nnc1)CCNC(=O)Nc1cc(NC(=O)CN(C)C)c(cc1)C)C
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)NC(=O)NCCc1nncn1C)C
• InChI: InChI=1S/C17H25N7O2/c1-12-5-6-13(9-14(12)21-16(25)10-23(2)3)20-17(26)18-8-7-15-22-19-11-24(15)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,21,25)(H2,18,20,26)
• InChIKey: UZOPZHWGPOLYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-methyl-5-({[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-methyl-5-({[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-{2-methyl-5-[({[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}carbonyl)amino]phenyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.190469
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.744636
• LogD (pH = 7.4): -0.27588016
• Log P: -0.07687635
• 摩尔折射率: 104.5343 cm^3
• 极化性: 37.361153 Å^3
• 极化表面积: 104.18 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: 5
• 质子供体: 3
• Log P: -0.24
• LOG S: -2.93
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 7