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

• ChemBase编号: 331048
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: N1(C(=O)CC(Nc2nc(ccn2)C)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)Nc1nccc(n1)C
• InChI: InChI=1S/C17H19ClN4O/c1-12-5-7-19-17(20-12)21-15-10-16(23)22(11-15)8-6-13-3-2-4-14(18)9-13/h2-5,7,9,15H,6,8,10-11H2,1H3,(H,19,20,21)
• InChIKey: ZUBCWWOMTDATKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.488996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1685781
• LogD (pH = 7.4): 2.1931732
• Log P: 2.1934965
• 摩尔折射率: 91.7268 cm^3
• 极化性: 34.440887 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.91
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5