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

• ChemBase编号: 583889
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)CCn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-2-18-22-10-13-25(18)12-9-19(27)26-11-8-16-17(14-26)23-20(24-21(16)28)15-6-4-3-5-7-15/h3-7,10,13H,2,8-9,11-12,14H2,1H3,(H,23,24,28)
• InChIKey: XYMKBTBWFRFXRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.013104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20422807
• LogD (pH = 7.4): 0.99196386
• Log P: 1.1015962
• 摩尔折射率: 107.1239 cm^3
• 极化性: 40.19614 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.61
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5