5-(7-fluoro-2-methylquinoline-4-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 674370
• 分子式: C17H15FN4OS
• 平均质量: 342.3906032
• 单一同位素质量: 342.09506034
• SMILES: c12c(nc(s1)N)CCN(C(=O)c1c3c(nc(c1)C)cc(cc3)F)C2
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCc2c(C1)sc(n2)N)C
• InChI: InChI=1S/C17H15FN4OS/c1-9-6-12(11-3-2-10(18)7-14(11)20-9)16(23)22-5-4-13-15(8-22)24-17(19)21-13/h2-3,6-7H,4-5,8H2,1H3,(H2,19,21)
• InChIKey: KNNJDFQEFPFRQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-fluoro-2-methylquinoline-4-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-(7-fluoro-2-methylquinoline-4-carbonyl)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.546202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1169167
• LogD (pH = 7.4): 2.1433587
• Log P: 2.1437063
• 摩尔折射率: 90.1696 cm^3
• 极化性: 34.51815 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.74
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 1