5-methyl-6-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 657381
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(c(c2c(s1)nc[nH]c2=O)C)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C17H19N5O3S/c1-8(2)13-20-15(25-21-13)10-5-4-6-22(10)17(24)12-9(3)11-14(23)18-7-19-16(11)26-12/h7-8,10H,4-6H2,1-3H3,(H,18,19,23)
• InChIKey: XLEQOHJGHJRXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 6-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.187855
• LogD (pH = 7.4): 2.1862845
• Log P: 2.1878989
• 摩尔折射率: 98.53 cm^3
• 极化性: 35.229908 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.33
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 3