N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,5,7-trimethylquinoline-4-carboxamide

• ChemBase编号: 639741
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: s1c(nnc1CCNC(=O)c1c2c(nc(c1)C)cc(cc2C)C)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1cc(C)nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C17H19N5OS/c1-9-6-10(2)15-12(8-11(3)20-13(15)7-9)16(23)19-5-4-14-21-22-17(18)24-14/h6-8H,4-5H2,1-3H3,(H2,18,22)(H,19,23)
• InChIKey: BVJSBWLHVPQUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,5,7-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,5,7-trimethylquinoline-4-carboxamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,5,7-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.134556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9984835
• LogD (pH = 7.4): 2.0280614
• Log P: 2.0284522
• 摩尔折射率: 96.7722 cm^3
• 极化性: 36.39134 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.69
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4