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

• ChemBase编号: 633023
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1cn(C)c2c(c1=O)cccc2)(C)C
• InChI: InChI=1S/C16H17N5O2S/c1-16(2,14-19-20-15(17)24-14)18-13(23)10-8-21(3)11-7-5-4-6-9(11)12(10)22/h4-8H,1-3H3,(H2,17,20)(H,18,23)
• InChIKey: GKLJIZXBNWOAMO-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-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-methyl-4-oxoquinoline-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.018675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2193724
• LogD (pH = 7.4): 1.2193694
• Log P: 1.2193787
• 摩尔折射率: 94.6984 cm^3
• 极化性: 34.185825 Å^3
• 极化表面积: 101.21 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: 0.51
• LOG S: -2.14
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 3