3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 705698
• 分子式: C13H14N4OS
• 平均质量: 274.34146
• 单一同位素质量: 274.08883209
• SMILES: c12c(ncn(c1=O)Cc1c([nH]nc1C)C)sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(=O)n(cn2)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H14N4OS/c1-7-4-10-12(19-7)14-6-17(13(10)18)5-11-8(2)15-16-9(11)3/h4,6H,5H2,1-3H3,(H,15,16)
• InChIKey: VMRFZXLTWLDZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.038273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8968233
• LogD (pH = 7.4): 1.9002613
• Log P: 1.9003052
• 摩尔折射率: 77.1593 cm^3
• 极化性: 27.237482 Å^3
• 极化表面积: 61.35 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: 1.57
• LOG S: -2.55
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2