2-methyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 453012
• 分子式: C13H15N5OS
• 平均质量: 289.3561
• 单一同位素质量: 289.09973113
• SMILES: c12c(ncn(c1=O)CCCc1c(ncs1)C)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCCc1scnc1C
• InChI: InChI=1S/C13H15N5OS/c1-9-11(20-8-15-9)4-3-5-18-7-14-10-6-17(2)16-12(10)13(18)19/h6-8H,3-5H2,1-2H3
• InChIKey: NQYRHSIPGXMSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1420972
• LogD (pH = 7.4): 1.1424294
• Log P: 1.1424336
• 摩尔折射率: 90.0341 cm^3
• 极化性: 28.292068 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.4
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4