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

• ChemBase编号: 555809
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H25N3O/c1-14-17-7-4-8-19(17)24-20(23-14)11-12-22-21(25)13-16-10-9-15-5-2-3-6-18(15)16/h2-3,5-6,16H,4,7-13H2,1H3,(H,22,25)
• InChIKey: RWWLVVVARDIYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-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: 15.592357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3564758
• LogD (pH = 7.4): 3.3568106
• Log P: 3.3568149
• 摩尔折射率: 99.009 cm^3
• 极化性: 37.828743 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 3.27
• LOG S: -4.44
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5