5-chloro-6-methyl-N-(2-phenylethyl)-2-(pyridin-2-yl)pyrimidin-4-amine

• ChemBase编号: 5533
• 分子式: C18H17ClN4
• 平均质量: 324.80738
• 单一同位素质量: 324.11417424
• SMILES: n1ccccc1c1nc(NCCc2ccccc2)c(c(n1)C)Cl
• Canonical SMILES: Cc1nc(nc(c1Cl)NCCc1ccccc1)c1ccccn1
• InChI: InChI=1S/C18H17ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3,(H,21,22,23)
• InChIKey: HIUOABSWQSUEGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-methyl-N-(2-phenylethyl)-2-(pyridin-2-yl)pyrimidin-4-amine
• IUPAC传统名: 5-chloro-6-methyl-N-(2-phenylethyl)-2-(pyridin-2-yl)pyrimidin-4-amine
• 别名: 5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE

登记号

• PubChem SID: 99444372; 160968961
• PubChem CID: 2740174

理论计算性质

JChem

• Acid pKa: 17.938032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.482618
• LogD (pH = 7.4): 4.4992366
• Log P: 4.4994526
• 摩尔折射率: 104.8757 cm^3
• 极化性: 35.9258 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.46
• LOG S: -4.59
• 溶解度: 8.31e-03 g/l

详细说明

DrugBank - DB07901

Drug information: experimental