7-[2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 601031
• 分子式: C15H15N7O3S
• 平均质量: 373.3897
• 单一同位素质量: 373.09570838
• SMILES: n12c(nc(n2)SCC(=O)N2Cc3c(c(=O)[nH]cn3)CC2)nc(cc1O)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)CSc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C15H15N7O3S/c1-8-4-11(23)22-14(18-8)19-15(20-22)26-6-12(24)21-3-2-9-10(5-21)16-7-17-13(9)25/h4,7,23H,2-3,5-6H2,1H3,(H,16,17,25)
• InChIKey: WBSXUXHARJQZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]acetyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.196087
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7191714
• LogD (pH = 7.4): -0.7817589
• Log P: -0.7183147
• 摩尔折射率: 106.5695 cm^3
• 极化性: 35.151493 Å^3
• 极化表面积: 125.08 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: 7
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.32
• 极化表面积: 129.37 Å^2
• 可自由旋转的化学键: 3