5-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 351552
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)c3ccccc3)N(C)C)CC2)cc(=O)[nH][nH]1
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1[nH][nH]c(=O)c1)c1ccccc1)C
• InChI: InChI=1S/C19H20N6O2/c1-24(2)18-13-8-9-25(19(27)14-10-16(26)23-22-14)11-15(13)20-17(21-18)12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3,(H2,22,23,26)
• InChIKey: SGFFGWCWVOBTIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyrazol-3-one
• 别名: 5-{[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.037136
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2592653
• LogD (pH = 7.4): 0.5814544
• Log P: 1.4871155
• 摩尔折射率: 124.78 cm^3
• 极化性: 38.380863 Å^3
• 极化表面积: 90.46 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: 0.86
• LOG S: -2.59
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3