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

• ChemBase编号: 384659
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: N1(C(=O)CC(C1)Nc1cc(C2CC2)ncn1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1CC(CC1=O)Nc1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H17FN4O/c18-12-3-5-14(6-4-12)22-9-13(7-17(22)23)21-16-8-15(11-1-2-11)19-10-20-16/h3-6,8,10-11,13H,1-2,7,9H2,(H,19,20,21)
• InChIKey: BDNKDNMFWKOLBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.262579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7130224
• LogD (pH = 7.4): 2.065358
• Log P: 2.0724456
• 摩尔折射率: 85.3151 cm^3
• 极化性: 31.510002 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.77
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4