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

• ChemBase编号: 753100
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CC(C1)Nc1nc(C2CCCC2)ccn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C20H24N4O2/c1-26-17-8-6-16(7-9-17)24-13-15(12-19(24)25)22-20-21-11-10-18(23-20)14-4-2-3-5-14/h6-11,14-15H,2-5,12-13H2,1H3,(H,21,22,23)
• InChIKey: IHXDXUMYNYGVLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopentylpyrimidin-2-yl)amino]-1-(4-methoxyphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(4-cyclopentylpyrimidin-2-yl)amino]-1-(4-methoxyphenyl)pyrrolidin-2-one
• 别名: 4-[(4-cyclopentylpyrimidin-2-yl)amino]-1-(4-methoxyphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.4304285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7328458
• LogD (pH = 7.4): 2.7453759
• Log P: 2.7455382
• 摩尔折射率: 100.3964 cm^3
• 极化性: 38.026455 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.33
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5