2-(4-methyl-6-{[1-(pyrazin-2-yl)piperidin-3-yl]amino}pyrimidin-2-yl)phenol

• ChemBase编号: 540511
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nc(cc(n1)C)NC1CN(c2nccnc2)CCC1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NC2CCCN(C2)c2cnccn2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C20H22N6O/c1-14-11-18(25-20(23-14)16-6-2-3-7-17(16)27)24-15-5-4-10-26(13-15)19-12-21-8-9-22-19/h2-3,6-9,11-12,15,27H,4-5,10,13H2,1H3,(H,23,24,25)
• InChIKey: IVAUNTQXNSYJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{[1-(pyrazin-2-yl)piperidin-3-yl]amino}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{[1-(pyrazin-2-yl)piperidin-3-yl]amino}pyrimidin-2-yl)phenol
• 别名: 2-{4-methyl-6-[(1-pyrazin-2-ylpiperidin-3-yl)amino]pyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.355178
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7437823
• LogD (pH = 7.4): 2.724665
• Log P: 2.914629
• 摩尔折射率: 116.9416 cm^3
• 极化性: 39.73935 Å^3
• 极化表面积: 87.06 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: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -2.91
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 4