3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 449893
• 分子式: C13H12N4OS
• 平均质量: 272.32558
• 单一同位素质量: 272.07318202
• SMILES: c12c(=O)n(cnc1ccs2)Cc1n[nH]c(c1)C1CC1
• Canonical SMILES: O=c1n(cnc2c1scc2)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C13H12N4OS/c18-13-12-10(3-4-19-12)14-7-17(13)6-9-5-11(16-15-9)8-1-2-8/h3-5,7-8H,1-2,6H2,(H,15,16)
• InChIKey: DLWWITUJZLZPJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]thieno[3,2-d]pyrimidin-4-one
• 别名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.062758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5944911
• LogD (pH = 7.4): 1.5947554
• Log P: 1.5947589
• 摩尔折射率: 74.8069 cm^3
• 极化性: 26.669847 Å^3
• 极化表面积: 61.35 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: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.14
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3