5-(2,7,8-trimethylquinoline-4-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 364730
• 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)c(c(cc3)C)C)C2
• Canonical SMILES: Cc1cc(C(=O)N2CCc3c(C2)sc(n3)N)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C19H20N4OS/c1-10-4-5-13-14(8-11(2)21-17(13)12(10)3)18(24)23-7-6-15-16(9-23)25-19(20)22-15/h4-5,8H,6-7,9H2,1-3H3,(H2,20,22)
• InChIKey: VTSZMAXWWCKXMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,7,8-trimethylquinoline-4-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-(2,7,8-trimethylquinoline-4-carbonyl)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-[(2,7,8-trimethyl-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): 2.9931538
• LogD (pH = 7.4): 3.027399
• Log P: 3.027847
• 摩尔折射率: 100.0356 cm^3
• 极化性: 38.360027 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: 1.96
• LOG S: -3.44
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 1