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

• ChemBase编号: 571270
• 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)c1cnccc1)CN(C(=O)C(n1cncc1)C)CC2
• Canonical SMILES: O=C(C(n1cncc1)C)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C18H18N6O2/c1-12(24-8-6-20-11-24)18(26)23-7-4-14-15(10-23)21-16(22-17(14)25)13-3-2-5-19-9-13/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,21,22,25)
• InChIKey: OSDVXFDOQBBGMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 8.95349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0332506
• LogD (pH = 7.4): -0.57812697
• Log P: -0.51121557
• 摩尔折射率: 95.6939 cm^3
• 极化性: 35.720856 Å^3

Provided by Chembridge

• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.16