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

• ChemBase编号: 522229
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)C(n1cncc1)C)CC2
• Canonical SMILES: O=C(C(n1cncc1)C)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C18H18N6O2/c1-12(24-9-7-19-11-24)18(26)23-8-5-13-15(10-23)21-16(22-17(13)25)14-4-2-3-6-20-14/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,21,22,25)
• InChIKey: NXIOCHDFGLRQIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.695761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.646424
• LogD (pH = 7.4): -0.20073944
• Log P: -0.12536527
• 摩尔折射率: 95.3219 cm^3
• 极化性: 35.724476 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.16
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3