N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 588583
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cc2ncn(c2cc1)C)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1ccc2c(c1)ncn2C)(C)C
• InChI: InChI=1S/C14H16N6OS/c1-14(2,12-18-19-13(15)22-12)17-11(21)8-4-5-10-9(6-8)16-7-20(10)3/h4-7H,1-3H3,(H2,15,19)(H,17,21)
• InChIKey: ZQFVPMDEYCWRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.974487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9149422
• LogD (pH = 7.4): 0.98602706
• Log P: 0.9870362
• 摩尔折射率: 86.492 cm^3
• 极化性: 32.42675 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.97
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 3