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

• ChemBase编号: 515611
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)c1c(O)cccc1)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1ccccc1O)c1ccccc1)C
• InChI: InChI=1S/C22H22N4O2/c1-25(2)21-16-12-13-26(22(28)17-10-6-7-11-19(17)27)14-18(16)23-20(24-21)15-8-4-3-5-9-15/h3-11,27H,12-14H2,1-2H3
• InChIKey: BJEQRVOCRLGRHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.17109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.72767
• LogD (pH = 7.4): 4.6949797
• Log P: 4.7630763
• 摩尔折射率: 121.1282 cm^3
• 极化性: 41.454285 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 2.53
• LOG S: -3.51
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3