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

• ChemBase编号: 655458
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c12c(nc(s1)N)CCN(C(=O)c1c3c(nc(c1)C)ccc(c3)CC)C2
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C19H20N4OS/c1-3-12-4-5-15-13(9-12)14(8-11(2)21-15)18(24)23-7-6-16-17(10-23)25-19(20)22-16/h4-5,8-9H,3,6-7,10H2,1-2H3,(H2,20,22)
• InChIKey: YKFPZUYGOSTSPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-ethyl-2-methylquinoline-4-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-(6-ethyl-2-methylquinoline-4-carbonyl)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-[(6-ethyl-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): 2.92846
• LogD (pH = 7.4): 2.9585993
• Log P: 2.9589944
• 摩尔折射率: 99.5954 cm^3
• 极化性: 38.436646 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.5
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 2