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

• ChemBase编号: 665550
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c(c3ncc[nH]3)cccc1)CC2)N(C)C
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H20N6O2/c1-24(2)19-22-15-11-25(10-7-14(15)17(26)23-19)18(27)13-6-4-3-5-12(13)16-20-8-9-21-16/h3-6,8-9H,7,10-11H2,1-2H3,(H,20,21)(H,22,23,26)
• InChIKey: PSQVVSILMNPKSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.00659
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06487734
• LogD (pH = 7.4): 0.49867964
• Log P: 0.52741855
• 摩尔折射率: 112.931 cm^3
• 极化性: 38.20358 Å^3
• 极化表面积: 93.69 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: 4
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.66
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3