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

• ChemBase编号: 782556
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(sc(nn1)N)C(NC(=O)c1c(nc2c(c1)cccc2C)C)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1cc2cccc(c2nc1C)C)(C)C
• InChI: InChI=1S/C17H19N5OS/c1-9-6-5-7-11-8-12(10(2)19-13(9)11)14(23)20-17(3,4)15-21-22-16(18)24-15/h5-8H,1-4H3,(H2,18,22)(H,20,23)
• InChIKey: SXDDEHAIBJJXAB-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]-2,8-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,8-dimethylquinoline-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-2,8-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.985411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2676291
• LogD (pH = 7.4): 2.279396
• Log P: 2.2795482
• 摩尔折射率: 96.2388 cm^3
• 极化性: 36.4693 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: 2.52
• LOG S: -3.84
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3