2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide

• ChemBase编号: 757167
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C1(=O)Nc2c(C1CC(=O)NCCc1nc3c(c(n1)C)CCC3)cc(cc2)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1cc(C)cc2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H24N4O2/c1-12-6-7-18-15(10-12)16(21(27)25-18)11-20(26)22-9-8-19-23-13(2)14-4-3-5-17(14)24-19/h6-7,10,16H,3-5,8-9,11H2,1-2H3,(H,22,26)(H,25,27)
• InChIKey: YQBIOBOXTJZLAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• IUPAC传统名: 2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.8970785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3035712
• LogD (pH = 7.4): 2.3039048
• Log P: 2.3039105
• 摩尔折射率: 104.7218 cm^3
• 极化性: 39.028145 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.19
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5