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

• ChemBase编号: 435027
• 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)c1cc(O)ccc1)CC2)N(C)C
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-25(2)21-18-11-12-26(22(28)16-9-6-10-17(27)13-16)14-19(18)23-20(24-21)15-7-4-3-5-8-15/h3-10,13,27H,11-12,14H2,1-2H3
• InChIKey: DNNFGAISYJHVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• IUPAC传统名: 3-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• 别名: 3-{[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: 8.81696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0783834
• LogD (pH = 7.4): 4.0963774
• Log P: 4.113076
• 摩尔折射率: 121.1282 cm^3
• 极化性: 41.452225 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: 2.18
• LOG S: -3.21
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3