4-[(4-cyclopentylpyrimidin-2-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 714033
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: N1(C(=O)CC(Nc2nc(C3CCCC3)ccn2)C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C21H25FN4O/c22-17-7-5-15(6-8-17)10-12-26-14-18(13-20(26)27)24-21-23-11-9-19(25-21)16-3-1-2-4-16/h5-9,11,16,18H,1-4,10,12-14H2,(H,23,24,25)
• InChIKey: NWHCLVOWYCFCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopentylpyrimidin-2-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(4-cyclopentylpyrimidin-2-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• 别名: 4-[(4-cyclopentylpyrimidin-2-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.446138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3883905
• LogD (pH = 7.4): 3.400925
• Log P: 3.4010873
• 摩尔折射率: 103.7396 cm^3
• 极化性: 38.86644 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: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6