3-{[4-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)-6-methylpyrimidin-2-yl]amino}phenol

• ChemBase编号: 846323
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(nc(cc1N(Cc1n[nH]c(c1)COC)C)C)Nc1cc(O)ccc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(c1cc(C)nc(n1)Nc1cccc(c1)O)C
• InChI: InChI=1S/C18H22N6O2/c1-12-7-17(24(2)10-14-8-15(11-26-3)23-22-14)21-18(19-12)20-13-5-4-6-16(25)9-13/h4-9,25H,10-11H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: CHPWNJGYKZVFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)-6-methylpyrimidin-2-yl]amino}phenol
• IUPAC传统名: 3-{[4-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)-6-methylpyrimidin-2-yl]amino}phenol
• 别名: 3-({4-[{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino]-6-methylpyrimidin-2-yl}amino)phenol

理论计算性质

JChem

• Acid pKa: 9.627626
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.5368534
• LogD (pH = 7.4): 2.5400708
• Log P: 2.6046603
• 摩尔折射率: 101.6914 cm^3
• 极化性: 37.241783 Å^3
• 极化表面积: 99.19 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: 3
• Log P: 1.87
• LOG S: -2.85
• 极化表面积: 99.19 Å^2
• 可自由旋转的化学键: 7