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

• ChemBase编号: 377420
• 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)c1cc(c3c[nH]nc3)ccc1)CC2)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H20N6O2/c1-24(2)19-22-16-11-25(7-6-15(16)17(26)23-19)18(27)13-5-3-4-12(8-13)14-9-20-21-10-14/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,21)(H,22,23,26)
• InChIKey: VIJKNQJWZNJHJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.53921497
• LogD (pH = 7.4): 0.56261784
• Log P: 0.57252765
• 摩尔折射率: 103.6982 cm^3
• 极化性: 38.865314 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: 0.36
• LOG S: -2.16
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3