1,3-dimethyl-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase编号: 377330
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: C1(=O)C(N(Cc2cnc(nc2)NCCC)CCN1C)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(C(=O)C1C)C
• InChI: InChI=1S/C14H23N5O/c1-4-5-15-14-16-8-12(9-17-14)10-19-7-6-18(3)13(20)11(19)2/h8-9,11H,4-7,10H2,1-3H3,(H,15,16,17)
• InChIKey: YQVYCAPYFYNCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1,3-dimethyl-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-2-one
• 别名: 1,3-dimethyl-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 15.871938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17015374
• LogD (pH = 7.4): 0.53044033
• Log P: 0.5376589
• 摩尔折射率: 80.9025 cm^3
• 极化性: 30.101862 Å^3
• 极化表面积: 61.36 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: 0.39
• LOG S: -1.56
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5