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

• ChemBase编号: 614031
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(=O)c2c(ncn1C(Cn1nc(cc1C)C)C)scc2C
• Canonical SMILES: Cc1cc(n(n1)CC(n1cnc2c(c1=O)c(C)cs2)C)C
• InChI: InChI=1S/C15H18N4OS/c1-9-7-21-14-13(9)15(20)18(8-16-14)12(4)6-19-11(3)5-10(2)17-19/h5,7-8,12H,6H2,1-4H3
• InChIKey: SSUUAKGXSPZGOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3818648
• LogD (pH = 7.4): 2.3853204
• Log P: 2.3853645
• 摩尔折射率: 96.2554 cm^3
• 极化性: 30.90045 Å^3
• 极化表面积: 50.49 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: 0
• Log P: 2.29
• LOG S: -3.36
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3