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

• ChemBase编号: 581277
• 分子式: C12H12N4OS
• 平均质量: 260.31488
• 单一同位素质量: 260.07318202
• SMILES: c12c(ncn(c1=O)Cc1[nH]nc(c1)C)sc(c2)C
• Canonical SMILES: Cc1n[nH]c(c1)Cn1cnc2c(c1=O)cc(s2)C
• InChI: InChI=1S/C12H12N4OS/c1-7-3-9(15-14-7)5-16-6-13-11-10(12(16)17)4-8(2)18-11/h3-4,6H,5H2,1-2H3,(H,14,15)
• InChIKey: CXSMVTBAPGYZME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.58903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6191447
• LogD (pH = 7.4): 1.6207248
• Log P: 1.620745
• 摩尔折射率: 71.8871 cm^3
• 极化性: 25.483765 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: 1.18
• LOG S: -2.1
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2