3-[methyl(2-{4-[(2-methylphenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)amino]propane-1,2-diol

• ChemBase编号: 846551
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(N2CCN(Cc3c(C)cccc3)CC2)nccc1N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1ccnc(n1)N1CCN(CC1)Cc1ccccc1C)C)O
• InChI: InChI=1S/C20H29N5O2/c1-16-5-3-4-6-17(16)13-24-9-11-25(12-10-24)20-21-8-7-19(22-20)23(2)14-18(27)15-26/h3-8,18,26-27H,9-15H2,1-2H3
• InChIKey: ALEFRMGOXLNYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(2-{4-[(2-methylphenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)amino]propane-1,2-diol
• IUPAC传统名: 3-[methyl(2-{4-[(2-methylphenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)amino]propane-1,2-diol
• 别名: 3-(methyl{2-[4-(2-methylbenzyl)-1-piperazinyl]-4-pyrimidinyl}amino)-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.98491
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.3437615
• LogD (pH = 7.4): 1.7569765
• Log P: 2.303644
• 摩尔折射率: 109.7977 cm^3
• 极化性: 40.781235 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -2.87
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7