4-[4-(4-methylphenyl)-2-{[2-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl]phenol

• ChemBase编号: 487698
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(c(cnc(n1)NCCc1nccnc1)c1ccc(cc1)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCc2cnccn2)ncc1c1ccc(cc1)O
• InChI: InChI=1S/C23H21N5O/c1-16-2-4-18(5-3-16)22-21(17-6-8-20(29)9-7-17)15-27-23(28-22)26-11-10-19-14-24-12-13-25-19/h2-9,12-15,29H,10-11H2,1H3,(H,26,27,28)
• InChIKey: OHYGTICLPDFKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methylphenyl)-2-{[2-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl]phenol
• IUPAC传统名: 4-[4-(4-methylphenyl)-2-{[2-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl]phenol
• 别名: 4-{4-(4-methylphenyl)-2-[(2-pyrazin-2-ylethyl)amino]pyrimidin-5-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.713928
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6921563
• LogD (pH = 7.4): 3.6968918
• Log P: 3.6990695
• 摩尔折射率: 114.2606 cm^3
• 极化性: 45.419674 Å^3
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.5
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 6