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

• ChemBase编号: 622642
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CC1C(=O)Nc3c1cc(cc3)C)CC2
• Canonical SMILES: Cc1ccc2c(c1)C(CC(=O)N1CCc3c(C1)nc([nH]c3=O)C)C(=O)N2
• InChI: InChI=1S/C19H20N4O3/c1-10-3-4-15-13(7-10)14(19(26)22-15)8-17(24)23-6-5-12-16(9-23)20-11(2)21-18(12)25/h3-4,7,14H,5-6,8-9H2,1-2H3,(H,22,26)(H,20,21,25)
• InChIKey: UCVBAEWKUSSYIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.020209318
• LogD (pH = 7.4): -0.02588042
• Log P: -0.020132262
• 摩尔折射率: 98.1593 cm^3
• 极化性: 36.13525 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.74
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2