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

• ChemBase编号: 846656
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1c(c3ncc[nH]3)cccc1)CC2
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H17N5O2/c1-11-21-15-10-23(9-6-14(15)17(24)22-11)18(25)13-5-3-2-4-12(13)16-19-7-8-20-16/h2-5,7-8H,6,9-10H2,1H3,(H,19,20)(H,21,22,24)
• InChIKey: VMKGFPZTGMQSPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30139112
• LogD (pH = 7.4): 0.23953302
• Log P: 0.26421192
• 摩尔折射率: 104.0629 cm^3
• 极化性: 35.22105 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.55
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2