2-{methyl[4-(4-methylphenyl)-5-(quinolin-3-yl)pyrimidin-2-yl]amino}ethan-1-ol

• ChemBase编号: 493940
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1cc2c(nc1)cccc2)N(CCO)C
• Canonical SMILES: OCCN(c1ncc(c(n1)c1ccc(cc1)C)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C23H22N4O/c1-16-7-9-17(10-8-16)22-20(15-25-23(26-22)27(2)11-12-28)19-13-18-5-3-4-6-21(18)24-14-19/h3-10,13-15,28H,11-12H2,1-2H3
• InChIKey: XRYNRKFIABLPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[4-(4-methylphenyl)-5-(quinolin-3-yl)pyrimidin-2-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{methyl[4-(4-methylphenyl)-5-(quinolin-3-yl)pyrimidin-2-yl]amino}ethanol
• 别名: 2-{methyl[4-(4-methylphenyl)-5-quinolin-3-ylpyrimidin-2-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.574422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4842496
• LogD (pH = 7.4): 4.4976673
• Log P: 4.4978404
• 摩尔折射率: 112.2521 cm^3
• 极化性: 46.28503 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.1
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5