4-{[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 657192
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: n1c(nc(cc1NC1CC(=O)N(C1)Cc1cc(F)ccc1)CC)N(C)C
• Canonical SMILES: CCc1cc(NC2CC(=O)N(C2)Cc2cccc(c2)F)nc(n1)N(C)C
• InChI: InChI=1S/C19H24FN5O/c1-4-15-9-17(23-19(22-15)24(2)3)21-16-10-18(26)25(12-16)11-13-6-5-7-14(20)8-13/h5-9,16H,4,10-12H2,1-3H3,(H,21,22,23)
• InChIKey: CBTPGMIXTIAXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 4-{[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• 别名: 4-{[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}-1-(3-fluorobenzyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.938944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1223762
• LogD (pH = 7.4): 2.4267511
• Log P: 2.8465297
• 摩尔折射率: 101.7524 cm^3
• 极化性: 37.060257 Å^3
• 极化表面积: 61.36 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: 3.55
• LOG S: -4.84
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6