4-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 605873
• 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)CCc1ccc(F)cc1)C)N(C)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)Nc1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C19H24FN5O/c1-13-10-17(23-19(21-13)24(2)3)22-16-11-18(26)25(12-16)9-8-14-4-6-15(20)7-5-14/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,21,22,23)
• InChIKey: WPYRGHJXSGPTIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.973913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6520889
• LogD (pH = 7.4): 1.9043555
• Log P: 2.4346552
• 摩尔折射率: 101.8805 cm^3
• 极化性: 37.06277 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: 3.53
• LOG S: -4.82
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6