3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 316377
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C17H19N5O2S/c1-11-7-12(2)22(19-11)13-3-5-20(8-13)15(23)9-21-10-18-14-4-6-25-16(14)17(21)24/h4,6-7,10,13H,3,5,8-9H2,1-2H3
• InChIKey: WSXGXMJWSBFRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}thieno[3,2-d]pyrimidin-4-one
• 别名: 3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-oxoethyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 16.218431
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48559138
• LogD (pH = 7.4): 0.4883708
• Log P: 0.48840636
• 摩尔折射率: 107.6864 cm^3
• 极化性: 35.195034 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.59
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3