N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 772704
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: s1c(nnc1N)C(NC(=O)c1c2c(nc(c1)C)c(ccc2)C)C
• Canonical SMILES: Cc1cc(C(=O)NC(c2nnc(s2)N)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C16H17N5OS/c1-8-5-4-6-11-12(7-9(2)18-13(8)11)14(22)19-10(3)15-20-21-16(17)23-15/h4-7,10H,1-3H3,(H2,17,21)(H,19,22)
• InChIKey: YGAHWKKZJZTCMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.072115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8426876
• LogD (pH = 7.4): 1.8467305
• Log P: 1.8467823
• 摩尔折射率: 91.5255 cm^3
• 极化性: 34.631474 Å^3
• 极化表面积: 93.79 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: 1.99
• LOG S: -3.29
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3