4-[(2-aminopyrimidin-5-yl)methyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 416820
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)N)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)Cc1cnc(nc1)N
• InChI: InChI=1S/C18H23N5O/c1-13-5-14(2)7-15(6-13)11-23-4-3-22(12-17(23)24)10-16-8-20-18(19)21-9-16/h5-9H,3-4,10-12H2,1-2H3,(H2,19,20,21)
• InChIKey: WWQLFNDRRDGMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-aminopyrimidin-5-yl)methyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(2-aminopyrimidin-5-yl)methyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-[(2-aminopyrimidin-5-yl)methyl]-1-(3,5-dimethylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 16.5805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3206389
• LogD (pH = 7.4): 1.5356145
• Log P: 1.5391761
• 摩尔折射率: 96.3376 cm^3
• 极化性: 35.85018 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.52
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4