3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)benzamide

• ChemBase编号: 532635
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C22H25N3O2/c1-15-18-8-5-9-19(18)25-20(24-15)11-13-23-21(26)17-7-4-6-16(14-17)10-12-22(2,3)27/h4,6-7,14,27H,5,8-9,11,13H2,1-3H3,(H,23,26)
• InChIKey: JLXZDWNCJVHZDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.673487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7183013
• LogD (pH = 7.4): 2.7186346
• Log P: 2.718639
• 摩尔折射率: 104.0738 cm^3
• 极化性: 39.769093 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.16
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6