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

• ChemBase编号: 620408
• 分子式: C13H14N4OS
• 平均质量: 274.34146
• 单一同位素质量: 274.08883209
• SMILES: n1(c(=O)c2c(nc1)ccs2)C(c1c(nn(c1)C)C)C
• Canonical SMILES: Cn1nc(c(c1)C(n1cnc2c(c1=O)scc2)C)C
• InChI: InChI=1S/C13H14N4OS/c1-8-10(6-16(3)15-8)9(2)17-7-14-11-4-5-19-12(11)13(17)18/h4-7,9H,1-3H3
• InChIKey: UCXQHBRXGKXABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]thieno[3,2-d]pyrimidin-4-one
• 别名: 3-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]thieno[3,2-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): 1.56059
• LogD (pH = 7.4): 1.5615652
• Log P: 1.5615776
• 摩尔折射率: 87.2123 cm^3
• 极化性: 27.305092 Å^3
• 极化表面积: 50.49 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: 0
• Log P: 0.95
• LOG S: -2.01
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 2