2,5-dimethyl-6-[3-(2-methylphenoxy)azetidine-1-carbonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 646466
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c12c(sc(c1C)C(=O)N1CC(C1)Oc1c(C)cccc1)nc([nH]c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]c(n2)C)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C19H19N3O3S/c1-10-6-4-5-7-14(10)25-13-8-22(9-13)19(24)16-11(2)15-17(23)20-12(3)21-18(15)26-16/h4-7,13H,8-9H2,1-3H3,(H,20,21,23)
• InChIKey: NSATUZUVUXJBOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-6-[3-(2-methylphenoxy)azetidine-1-carbonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 2,5-dimethyl-6-[3-(2-methylphenoxy)azetidine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2,5-dimethyl-6-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.544541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7093549
• LogD (pH = 7.4): 2.7067087
• Log P: 2.7094448
• 摩尔折射率: 100.6473 cm^3
• 极化性: 36.999397 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.36
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3