1-[2-(3-chlorophenyl)ethyl]-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 613937
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: N1(C(=O)CC(C1)Nc1ncnc(c1)CC)CCc1cc(Cl)ccc1
• Canonical SMILES: CCc1ncnc(c1)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN4O/c1-2-15-9-17(21-12-20-15)22-16-10-18(24)23(11-16)7-6-13-4-3-5-14(19)8-13/h3-5,8-9,12,16H,2,6-7,10-11H2,1H3,(H,20,21,22)
• InChIKey: PLDSELAOFNJGBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.509907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.296921
• LogD (pH = 7.4): 2.7972217
• Log P: 2.8097038
• 摩尔折射率: 96.7212 cm^3
• 极化性: 36.27351 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: 3.2
• LOG S: -4.45
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6