2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{2-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidin-4-yl]ethyl}acetamide

• ChemBase编号: 368697
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C1(=O)Nc2c(C1CC(=O)NCCc1nc([nH]c(=O)c1)C(C)C)c(cc(c2)C)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1c(C)cc(c2)C)NCCc1cc(=O)[nH]c(n1)C(C)C
• InChI: InChI=1S/C21H26N4O3/c1-11(2)20-23-14(9-18(27)25-20)5-6-22-17(26)10-15-19-13(4)7-12(3)8-16(19)24-21(15)28/h7-9,11,15H,5-6,10H2,1-4H3,(H,22,26)(H,24,28)(H,23,25,27)
• InChIKey: KAGFRTTWEUXSCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{2-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-[2-(2-isopropyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide
• 别名: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(2-isopropyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]acetamide

理论计算性质

JChem

• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.229484
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6509925
• LogD (pH = 7.4): 1.6454256
• Log P: 1.6510773
• 摩尔折射率: 109.7451 cm^3
• 极化性: 40.45261 Å^3

Provided by Chembridge

• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 0.99
• LOG S: -2.84