4-[(6-methoxypyrimidin-4-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase编号: 316853
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C1(=O)N(CC(C1)Nc1ncnc(c1)OC)CCCc1ccccc1
• Canonical SMILES: COc1ncnc(c1)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-24-17-11-16(19-13-20-17)21-15-10-18(23)22(12-15)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,11,13,15H,5,8-10,12H2,1H3,(H,19,20,21)
• InChIKey: OGFLUWGJMGLESH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.606453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1688719
• LogD (pH = 7.4): 2.253906
• Log P: 2.255108
• 摩尔折射率: 94.0757 cm^3
• 极化性: 35.162437 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.86
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7