2-methyl-7-{[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 842542
• 分子式: C15H14N4O5S
• 平均质量: 362.36046
• 单一同位素质量: 362.06849057
• SMILES: S(=O)(=O)(c1oc(c2oncc2)cc1)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(=O)[nH]1)S(=O)(=O)c1ccc(o1)c1ccno1
• InChI: InChI=1S/C15H14N4O5S/c1-9-17-11-8-19(7-5-10(11)15(20)18-9)25(21,22)14-3-2-12(23-14)13-4-6-16-24-13/h2-4,6H,5,7-8H2,1H3,(H,17,18,20)
• InChIKey: ZONLLENSIBIFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-[5-(1,2-oxazol-5-yl)furan-2-ylsulfonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-isoxazol-5-yl-2-furyl)sulfonyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.221703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8054621
• LogD (pH = 7.4): -0.81114095
• Log P: -0.8053883
• 摩尔折射率: 87.1859 cm^3
• 极化性: 34.528183 Å^3
• 极化表面积: 118.01 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: 7
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.22
• 极化表面积: 122.3 Å^2
• 可自由旋转的化学键: 2