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

• ChemBase编号: 830030
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)CC(Nc2nc(ccn2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)Nc1nccc(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-7-9-19-18(20-13)21-15-11-17(23)22(12-15)10-8-14-3-5-16(24-2)6-4-14/h3-7,9,15H,8,10-12H2,1-2H3,(H,19,20,21)
• InChIKey: CHRBIWGNCPCVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-4-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-4-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-2-one
• 别名: 1-[2-(4-methoxyphenyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4068623
• LogD (pH = 7.4): 1.4314572
• Log P: 1.4317806
• 摩尔折射率: 93.3852 cm^3
• 极化性: 35.086094 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6