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

• ChemBase编号: 525060
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: c12c(C(c3cnc(nc3)COC)CC(=O)N1)c(ns2)C
• Canonical SMILES: COCc1ncc(cn1)C1CC(=O)Nc2c1c(C)ns2
• InChI: InChI=1S/C13H14N4O2S/c1-7-12-9(3-11(18)16-13(12)20-17-7)8-4-14-10(6-19-2)15-5-8/h4-5,9H,3,6H2,1-2H3,(H,16,18)
• InChIKey: DRGSRFDTEJSHNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.226128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4037119
• LogD (pH = 7.4): 0.40359712
• Log P: 0.40422875
• 摩尔折射率: 76.264 cm^3
• 极化性: 28.131989 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.51
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 3