1-(1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one

• ChemBase编号: 709744
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: N1(C(=O)CCC1)C1CN(Cc2cnc(nc2)NCCC)CCC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C17H27N5O/c1-2-7-18-17-19-10-14(11-20-17)12-21-8-3-5-15(13-21)22-9-4-6-16(22)23/h10-11,15H,2-9,12-13H2,1H3,(H,18,19,20)
• InChIKey: PAUDUJSCENDYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one
• 别名: 1-(1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.871958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86573625
• LogD (pH = 7.4): 0.6934619
• Log P: 0.9601331
• 摩尔折射率: 93.0742 cm^3
• 极化性: 34.894676 Å^3
• 极化表面积: 61.36 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: 0.79
• LOG S: -2.19
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6