4-({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase编号: 414314
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2c(ncn1)CCC2)NC1CC(=O)N(C1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)Nc1ncnc2c1CCC2
• InChI: InChI=1S/C20H24N4O/c25-19-12-16(23-20-17-9-4-10-18(17)21-14-22-20)13-24(19)11-5-8-15-6-2-1-3-7-15/h1-3,6-7,14,16H,4-5,8-13H2,(H,21,22,23)
• InChIKey: HZPAOQNEUWTJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)-1-(3-phenylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-ylamino}-1-(3-phenylpropyl)pyrrolidin-2-one
• 别名: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-1-(3-phenylpropyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.982067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3382432
• LogD (pH = 7.4): 2.6927698
• Log P: 2.6999233
• 摩尔折射率: 99.7564 cm^3
• 极化性: 37.278263 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: 3.17
• LOG S: -4.36
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6