5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

• ChemBase编号: 5859
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
• Canonical SMILES: COc1ccc(c(c1)CC#Cc1c(N)nc(nc1CC)N)OC
• InChI: InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
• InChIKey: NNFDQABYXZBKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
• IUPAC传统名: 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
• 别名: 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

登记号

• PubChem SID: 160969286; 99444705
• PubChem CID: 25058133

理论计算性质

JChem

• Acid pKa: 17.598974
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2861941
• LogD (pH = 7.4): 2.5661347
• Log P: 2.7473285
• 摩尔折射率: 89.8965 cm^3
• 极化性: 33.46839 Å^3
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.6
• LOG S: -4.24
• 溶解度: 1.80e-02 g/l

详细说明

DrugBank - DB08234

Drug information: experimental