2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 715051
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(CC(=O)N2CCN(Cc3cc(ccc3)C)CC2)c(nc(nc1C)N)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H27N5O/c1-14-5-4-6-17(11-14)13-24-7-9-25(10-8-24)19(26)12-18-15(2)22-20(21)23-16(18)3/h4-6,11H,7-10,12-13H2,1-3H3,(H2,21,22,23)
• InChIKey: NPVGRCKBLMTNHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethanone
• 别名: 4,6-dimethyl-5-{2-[4-(3-methylbenzyl)-1-piperazinyl]-2-oxoethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30612686
• LogD (pH = 7.4): 1.3207637
• Log P: 1.5255078
• 摩尔折射率: 105.1788 cm^3
• 极化性: 39.45599 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: 1.81
• LOG S: -3.32
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4