4-(3-benzoylpiperidin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 425551
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1c(N2CC(C(=O)c3ccccc3)CCC2)cc(nc1N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(nc(n1)N)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H28N6O/c1-25-10-12-26(13-11-25)18-14-19(24-21(22)23-18)27-9-5-8-17(15-27)20(28)16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13,15H2,1H3,(H2,22,23,24)
• InChIKey: OSUKVAUFLZYDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-benzoylpiperidin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(3-benzoylpiperidin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: {1-[2-amino-6-(4-methyl-1-piperazinyl)-4-pyrimidinyl]-3-piperidinyl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.185055
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3002852
• LogD (pH = 7.4): 2.7901714
• Log P: 3.134975
• 摩尔折射率: 114.948 cm^3
• 极化性: 41.919968 Å^3
• 极化表面积: 78.59 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: 2.54
• LOG S: -3.13
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4