4-{[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}-1-propylpyrrolidin-2-one

• ChemBase编号: 527205
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1c(N2CCC(CC2)O)ccnc1NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C16H25N5O2/c1-2-7-21-11-12(10-15(21)23)18-16-17-6-3-14(19-16)20-8-4-13(22)5-9-20/h3,6,12-13,22H,2,4-5,7-11H2,1H3,(H,17,18,19)
• InChIKey: OVINNGADSHAULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}-1-propylpyrrolidin-2-one
• IUPAC传统名: 4-{[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}-1-propylpyrrolidin-2-one
• 别名: 4-{[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}-1-propylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.414577
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8830305
• LogD (pH = 7.4): 0.18606707
• Log P: 0.34483862
• 摩尔折射率: 90.7019 cm^3
• 极化性: 33.317352 Å^3
• 极化表面积: 81.59 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: 2
• Log P: 1.64
• LOG S: -2.93
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5