2-(1-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxobutan-2-yl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 414889
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C20H22N4O3/c1-3-17(24-10-13-6-4-5-7-14(13)19(24)26)20(27)23-9-8-15-16(11-23)21-12(2)22-18(15)25/h4-7,17H,3,8-11H2,1-2H3,(H,21,22,25)
• InChIKey: SRWWSOVMFQDSKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxobutan-2-yl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-(1-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxobutan-2-yl)-3H-isoindol-1-one
• 别名: 2-methyl-7-[2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31874102
• LogD (pH = 7.4): 0.3130718
• Log P: 0.31881848
• 摩尔折射率: 101.2792 cm^3
• 极化性: 37.843983 Å^3
• 极化表面积: 82.08 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: 0.81
• LOG S: -2.56
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3