4-{[4-(4-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 540305
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCN(C(=O)N(C)C)CC2)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C22H31N5O2/c1-4-5-6-19-15-20(28)24-21(23-19)18-9-7-17(8-10-18)16-26-11-13-27(14-12-26)22(29)25(2)3/h7-10,15H,4-6,11-14,16H2,1-3H3,(H,23,24,28)
• InChIKey: IJSDIQRNKCQMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-{[4-(4-butyl-6-oxo-1H-pyrimidin-2-yl)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[4-(4-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)benzyl]-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.073749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.859587
• LogD (pH = 7.4): 2.0003326
• Log P: 2.08804
• 摩尔折射率: 116.8994 cm^3
• 极化性: 43.882805 Å^3
• 极化表面积: 68.25 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: 3.31
• LOG S: -4.93
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6