2-(2-hydroxyphenoxy)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 502640
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)COc1c(O)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)COc1ccccc1O
• InChI: InChI=1S/C19H22N4O4/c24-16-3-1-2-4-17(16)27-12-18(25)23-6-5-14-15(11-23)20-13-21-19(14)22-7-9-26-10-8-22/h1-4,13,24H,5-12H2
• InChIKey: OUIQCUFGTGDLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-(2-hydroxyphenoxy)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 2-[2-(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-2-oxoethoxy]phenol

理论计算性质

JChem

• Acid pKa: 9.925739
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0198787
• LogD (pH = 7.4): 1.0352261
• Log P: 1.0367261
• 摩尔折射率: 100.0832 cm^3
• 极化性: 37.614788 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.73
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 4