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

• ChemBase编号: 420015
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12c(nc(nc1CN(C(=O)c1cc(c(cc1)OC)O)CC2)C)N(C)C
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C18H22N4O3/c1-11-19-14-10-22(8-7-13(14)17(20-11)21(2)3)18(24)12-5-6-16(25-4)15(23)9-12/h5-6,9,23H,7-8,10H2,1-4H3
• InChIKey: ZOSNAVSWOAFWBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.266442
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8793601
• LogD (pH = 7.4): 2.0647333
• Log P: 2.0736525
• 摩尔折射率: 96.8047 cm^3
• 极化性: 35.490444 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.49
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3