4-[(6-cyclopropylpyrimidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 515692
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: N1(C(=O)CC(C1)Nc1cc(C2CC2)ncn1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)Nc1ncnc(c1)C1CC1
• InChI: InChI=1S/C19H21FN4O/c20-15-5-1-13(2-6-15)7-8-24-11-16(9-19(24)25)23-18-10-17(14-3-4-14)21-12-22-18/h1-2,5-6,10,12,14,16H,3-4,7-9,11H2,(H,21,22,23)
• InChIKey: UBKWMIJPBFLVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-cyclopropylpyrimidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(6-cyclopropylpyrimidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• 别名: 4-[(6-cyclopropylpyrimidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.461086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0681238
• LogD (pH = 7.4): 2.4205317
• Log P: 2.4276214
• 摩尔折射率: 94.9051 cm^3
• 极化性: 35.18975 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: 2.72
• LOG S: -4.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6