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

• ChemBase编号: 532333
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)c1cc(c(cc1)O)C)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1ccc(c(c1)C)O)c1ccccc1)C
• InChI: InChI=1S/C23H24N4O2/c1-15-13-17(9-10-20(15)28)23(29)27-12-11-18-19(14-27)24-21(25-22(18)26(2)3)16-7-5-4-6-8-16/h4-10,13,28H,11-12,14H2,1-3H3
• InChIKey: CLISOXZYBXPCTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.823809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5781975
• LogD (pH = 7.4): 4.5964317
• Log P: 4.612883
• 摩尔折射率: 126.1694 cm^3
• 极化性: 43.21777 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: 2.62
• LOG S: -3.69
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3