3-{2-oxo-2-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 665837
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1C(C(=O)N2CCCC2)CNCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCCC1)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C17H21N5O3S/c23-14(10-21-11-19-12-3-8-26-15(12)17(21)25)22-7-4-18-9-13(22)16(24)20-5-1-2-6-20/h3,8,11,13,18H,1-2,4-7,9-10H2
• InChIKey: QPWYHMPAMXGROD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-{2-oxo-2-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethyl}thieno[3,2-d]pyrimidin-4-one
• 别名: 3-{2-oxo-2-[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]ethyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 16.080603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3925595
• LogD (pH = 7.4): -0.9866308
• Log P: -0.8200897
• 摩尔折射率: 98.1281 cm^3
• 极化性: 36.518654 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.05
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3