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

• ChemBase编号: 757735
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)Cc1c(C)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)Cc1ccccc1C
• InChI: InChI=1S/C20H24N4O2/c1-15-4-2-3-5-16(15)12-19(25)24-7-6-17-18(13-24)21-14-22-20(17)23-8-10-26-11-9-23/h2-5,14H,6-13H2,1H3
• InChIKey: BERGDPTTXONOBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1543167
• LogD (pH = 7.4): 2.170933
• Log P: 2.171149
• 摩尔折射率: 101.9033 cm^3
• 极化性: 38.0457 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.2
• LOG S: -2.79
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3