1-(3-{[4-(2,6-diaminopyrimidin-4-yl)piperazin-1-yl]methyl}-2,4,6-trimethylphenyl)ethan-1-one

• ChemBase编号: 761922
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(N2CCN(Cc3c(c(c(cc3C)C)C(=O)C)C)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCN(CC1)Cc1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H28N6O/c1-12-9-13(2)19(15(4)27)14(3)16(12)11-25-5-7-26(8-6-25)18-10-17(21)23-20(22)24-18/h9-10H,5-8,11H2,1-4H3,(H4,21,22,23,24)
• InChIKey: MLQOFDACMYIACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(2,6-diaminopyrimidin-4-yl)piperazin-1-yl]methyl}-2,4,6-trimethylphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(2,6-diaminopyrimidin-4-yl)piperazin-1-yl]methyl}-2,4,6-trimethylphenyl)ethanone
• 别名: 1-(3-{[4-(2,6-diaminopyrimidin-4-yl)piperazin-1-yl]methyl}-2,4,6-trimethylphenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.332483
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.24161965
• LogD (pH = 7.4): 2.770554
• Log P: 3.037133
• 摩尔折射率: 113.3138 cm^3
• 极化性: 40.57513 Å^3
• 极化表面积: 101.37 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: 2
• Log P: 2.08
• LOG S: -2.65
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 4