2-(dimethylamino)-2-(2-fluorophenyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide

• ChemBase编号: 691970
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCCc1nc(C)c2c(n1)CCC2)C
• InChI: InChI=1S/C20H25FN4O/c1-13-14-8-6-10-17(14)24-18(23-13)11-12-22-20(26)19(25(2)3)15-7-4-5-9-16(15)21/h4-5,7,9,19H,6,8,10-12H2,1-3H3,(H,22,26)
• InChIKey: GIHVVHVLNWURKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.156728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9206909
• LogD (pH = 7.4): 2.7021487
• Log P: 2.7310417
• 摩尔折射率: 99.9018 cm^3
• 极化性: 37.974678 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.67
• LOG S: -4.08
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6