7-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 727661
• 分子式: C14H13N7O3
• 平均质量: 327.29812
• 单一同位素质量: 327.10798731
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C14H13N7O3/c22-13(6-24-12-2-1-11-18-17-8-21(11)19-12)20-4-3-9-10(5-20)15-7-16-14(9)23/h1-2,7-8H,3-6H2,(H,15,16,23)
• InChIKey: LECYBTCCEKGLEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365081
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7144296
• LogD (pH = 7.4): -1.7184707
• Log P: -1.7143252
• 摩尔折射率: 95.0529 cm^3
• 极化性: 30.384544 Å^3
• 极化表面积: 114.08 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: 1
• Log P: -1.83
• LOG S: -1.33
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 3