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

• ChemBase编号: 844789
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(c(cnc(n1)NCCc1ccc(cc1)O)c1cncnc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCc2ccc(cc2)O)ncc1c1cncnc1
• InChI: InChI=1S/C23H21N5O/c1-16-2-6-18(7-3-16)22-21(19-12-24-15-25-13-19)14-27-23(28-22)26-11-10-17-4-8-20(29)9-5-17/h2-9,12-15,29H,10-11H2,1H3,(H,26,27,28)
• InChIKey: AUKAGIPEPGWEBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.249466
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.176199
• LogD (pH = 7.4): 4.1804085
• Log P: 4.181081
• 摩尔折射率: 115.8165 cm^3
• 极化性: 45.434914 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: 3.49
• LOG S: -4.4
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 6