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

• ChemBase编号: 350711
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)COc1ccc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C20H24N4O3/c1-15-2-4-16(5-3-15)27-13-19(25)24-7-6-17-18(12-24)21-14-22-20(17)23-8-10-26-11-9-23/h2-5,14H,6-13H2,1H3
• InChIKey: CBQGNASNTTWRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxy)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-(4-methylphenoxy)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-[(4-methylphenoxy)acetyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 16.525368
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8368816
• LogD (pH = 7.4): 1.8534968
• Log P: 1.8537128
• 摩尔折射率: 103.1435 cm^3
• 极化性: 38.739338 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.11
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4