5-[(3R)-3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 4794
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(c(C)nc(N)nc1N)C#C[C@@H](c1cc(c2ccc(C)cc2)cc(OC)c1)C
• Canonical SMILES: COc1cc(cc(c1)c1ccc(cc1)C)[C@H](C#Cc1c(C)nc(nc1N)N)C
• InChI: InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/t15-/m0/s1
• InChIKey: QVXYJVHNRPNRJL-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968226; 99443612
• PubChem CID: 44144378

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): 3.0895889
• LogD (pH = 7.4): 4.4075227
• Log P: 4.6521297
• 摩尔折射率: 113.5324 cm^3
• 极化性: 43.696953 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: true

ALOGPS 2.1

• Log P: 4.22
• LOG S: -5.14
• 溶解度: 2.69e-03 g/l

详细说明

DrugBank - DB07141

Drug information: experimental