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

• ChemBase编号: 604192
• 分子式: C15H14N4O4S2
• 平均质量: 378.42606
• 单一同位素质量: 378.04564695
• SMILES: S(=O)(=O)(c1sc(c2nocc2)cc1)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(=O)[nH]1)S(=O)(=O)c1ccc(s1)c1nocc1
• InChI: InChI=1S/C15H14N4O4S2/c1-9-16-12-8-19(6-4-10(12)15(20)17-9)25(21,22)14-3-2-13(24-14)11-5-7-23-18-11/h2-3,5,7H,4,6,8H2,1H3,(H,16,17,20)
• InChIKey: JIVLNTADRCTTAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{[5-(1,2-oxazol-3-yl)thiophen-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-3-yl)thiophen-2-ylsulfonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-isoxazol-3-yl-2-thienyl)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): 0.45399368
• LogD (pH = 7.4): 0.44831458
• Log P: 0.4540673
• 摩尔折射率: 91.342 cm^3
• 极化性: 36.321434 Å^3
• 极化表面积: 104.87 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: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.76
• 极化表面积: 109.16 Å^2
• 可自由旋转的化学键: 2