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

• ChemBase编号: 632861
• 分子式: C16H23N7O2S
• 平均质量: 377.46452
• 单一同位素质量: 377.16339401
• SMILES: n1c([nH]nc1)SCCNC(=O)Nc1cc(NC(=O)CN(C)C)c(cc1)C
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)NC(=O)NCCSc1ncn[nH]1)C
• InChI: InChI=1S/C16H23N7O2S/c1-11-4-5-12(8-13(11)21-14(24)9-23(2)3)20-15(25)17-6-7-26-16-18-10-19-22-16/h4-5,8,10H,6-7,9H2,1-3H3,(H,21,24)(H2,17,20,25)(H,18,19,22)
• InChIKey: JCMPHTMTSFROPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.603833
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.45456287
• LogD (pH = 7.4): 0.7322458
• Log P: 0.6881137
• 摩尔折射率: 107.2135 cm^3
• 极化性: 38.671337 Å^3
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.67
• LOG S: -2.52
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 8