3-methyl-4-[4-(propan-2-yl)-1,3-thiazol-2-yl]-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one

• ChemBase编号: 826734
• 分子式: C13H15N3OS2
• 平均质量: 293.4077
• 单一同位素质量: 293.06565412
• SMILES: c12c(C(c3nc(cs3)C(C)C)CC(=O)N1)c(ns2)C
• Canonical SMILES: O=C1Nc2snc(c2C(C1)c1scc(n1)C(C)C)C
• InChI: InChI=1S/C13H15N3OS2/c1-6(2)9-5-18-12(14-9)8-4-10(17)15-13-11(8)7(3)16-19-13/h5-6,8H,4H2,1-3H3,(H,15,17)
• InChIKey: QJZOEJASXRMIGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[4-(propan-2-yl)-1,3-thiazol-2-yl]-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• IUPAC传统名: 4-(4-isopropyl-1,3-thiazol-2-yl)-3-methyl-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• 别名: 4-(4-isopropyl-1,3-thiazol-2-yl)-3-methyl-4,7-dihydroisothiazolo[5,4-b]pyridin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 10.217563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3590393
• LogD (pH = 7.4): 2.3590486
• Log P: 2.3596842
• 摩尔折射率: 76.9745 cm^3
• 极化性: 28.752682 Å^3
• 极化表面积: 54.88 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: 2.31
• LOG S: -3.31
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 2