5-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 829814
• 分子式: C19H17N5OS2
• 平均质量: 395.50118
• 单一同位素质量: 395.08745219
• SMILES: n12c(C(=O)N3Cc4c(nc(s4)N)CC3)csc1nc(c2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1cn2c(n1)scc2C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C19H17N5OS2/c1-11-2-4-12(5-3-11)14-8-24-15(10-26-19(24)22-14)17(25)23-7-6-13-16(9-23)27-18(20)21-13/h2-5,8,10H,6-7,9H2,1H3,(H2,20,21)
• InChIKey: BZUUAQJCOJNJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.5462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9712148
• LogD (pH = 7.4): 2.9981291
• Log P: 2.9984827
• 摩尔折射率: 118.5777 cm^3
• 极化性: 40.835587 Å^3
• 极化表面积: 76.52 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: 2.82
• LOG S: -4.49
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 2