2-(pyridin-3-yl)-7-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 686679
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)C(n1ncnc1)C)CC2
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C17H17N7O2/c1-11(24-10-19-9-20-24)17(26)23-6-4-13-14(8-23)21-15(22-16(13)25)12-3-2-5-18-7-12/h2-3,5,7,9-11H,4,6,8H2,1H3,(H,21,22,25)
• InChIKey: WIMSTCRURYVMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-7-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(pyridin-3-yl)-7-[2-(1,2,4-triazol-1-yl)propanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-pyridin-3-yl-7-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.951112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.87712204
• LogD (pH = 7.4): -0.8857557
• Log P: -0.87508124
• 摩尔折射率: 105.9199 cm^3
• 极化性: 34.865593 Å^3
• 极化表面积: 105.37 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.92
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 3