3-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 342506
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C17H19N5O3S/c1-10(2)15-19-16(25-20-15)12-4-3-6-22(12)13(23)8-21-9-18-11-5-7-26-14(11)17(21)24/h5,7,9-10,12H,3-4,6,8H2,1-2H3
• InChIKey: SMMALAKXDARYSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}thieno[3,2-d]pyrimidin-4-one
• 别名: 3-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 16.120108
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8767538
• LogD (pH = 7.4): 1.8767939
• Log P: 1.8767943
• 摩尔折射率: 98.054 cm^3
• 极化性: 35.489742 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.39
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4