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

• ChemBase编号: 843756
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCc1nc2c(c(n1)C)CCC2)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H23FN4O/c1-12-14-5-4-8-18(14)26-19(24-12)9-10-23-20(27)11-16-13(2)25-21-15(16)6-3-7-17(21)22/h3,6-7,25H,4-5,8-11H2,1-2H3,(H,23,27)
• InChIKey: MYUZFUVASFPZPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.424451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0216277
• LogD (pH = 7.4): 3.0219624
• Log P: 3.0219667
• 摩尔折射率: 103.073 cm^3
• 极化性: 39.727104 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.09
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5