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

• ChemBase编号: 652756
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(c(c2c(s1)nc[nH]c2=O)C)C(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)N1CCCC1c1ccccn1
• InChI: InChI=1S/C17H16N4O2S/c1-10-13-15(22)19-9-20-16(13)24-14(10)17(23)21-8-4-6-12(21)11-5-2-3-7-18-11/h2-3,5,7,9,12H,4,6,8H2,1H3,(H,19,20,22)
• InChIKey: XNDFXFYIFHPDGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.789016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8067507
• LogD (pH = 7.4): 1.8193119
• Log P: 1.8210593
• 摩尔折射率: 92.082 cm^3
• 极化性: 33.662357 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -0.85
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2