5-[(3R)-3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 4797
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(c(C#C[C@H](C)c2cc(cc(c3c(C)cccc3C)c2)OC)c(C)nc(N)n1)N
• Canonical SMILES: COc1cc(cc(c1)c1c(C)cccc1C)[C@H](C#Cc1c(C)nc(nc1N)N)C
• InChI: InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m0/s1
• InChIKey: XZXVRKHUCSXVBM-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R)-3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: 5-[(3R)-3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
• 别名: 5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

登记号

• PubChem SID: 99443615; 160968229
• PubChem CID: 44144380

理论计算性质

JChem

• Acid pKa: 17.613419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6030102
• LogD (pH = 7.4): 4.920944
• Log P: 5.165551
• 摩尔折射率: 118.5736 cm^3
• 极化性: 45.463417 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.58
• LOG S: -5.25
• 溶解度: 2.17e-03 g/l

详细说明

DrugBank - DB07144

Drug information: experimental