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

• ChemBase编号: 622070
• 分子式: C18H16FN3O2S
• 平均质量: 357.4019432
• 单一同位素质量: 357.09472599
• SMILES: c12c(c(c(s1)C(=O)N1CC(c3c(F)cccc3)CC1)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C18H16FN3O2S/c1-10-14-16(23)20-9-21-17(14)25-15(10)18(24)22-7-6-11(8-22)12-4-2-3-5-13(12)19/h2-5,9,11H,6-8H2,1H3,(H,20,21,23)
• InChIKey: JMYFNYVHRDMDSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.789115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.66226
• LogD (pH = 7.4): 2.6607451
• Log P: 2.6623092
• 摩尔折射率: 95.1862 cm^3
• 极化性: 34.26262 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.62
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2