5,6-dimethyl-2-[2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 478749
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c12c(c(=O)[nH]c(n1)CCNc1n3c(nc(c1)C)ccn3)c(c(s2)C)C
• Canonical SMILES: Cc1cc(NCCc2[nH]c(=O)c3c(n2)sc(c3C)C)n2c(n1)ccn2
• InChI: InChI=1S/C17H18N6OS/c1-9-8-14(23-13(20-9)5-7-19-23)18-6-4-12-21-16(24)15-10(2)11(3)25-17(15)22-12/h5,7-8,18H,4,6H2,1-3H3,(H,21,22,24)
• InChIKey: UATKRFMXHOIVQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-[2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 5,6-dimethyl-2-{2-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.526721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1629457
• LogD (pH = 7.4): 2.1612391
• Log P: 2.1639142
• 摩尔折射率: 109.7056 cm^3
• 极化性: 35.469482 Å^3
• 极化表面积: 83.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.68
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4