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

• ChemBase编号: 4793
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1ccccc1c1cc(cc(c1)OC)[C@@H](C)C#Cc1c(C)nc(N)nc1N
• Canonical SMILES: COc1cc(cc(c1)c1ccccc1)[C@H](C#Cc1c(C)nc(nc1N)N)C
• InChI: InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
• InChIKey: JPENSYBRTSIYGO-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99443611; 160968225
• PubChem CID: 25093369

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): 2.5761676
• LogD (pH = 7.4): 3.8941014
• Log P: 4.1387086
• 摩尔折射率: 108.4912 cm^3
• 极化性: 41.932014 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: 3.98
• LOG S: -4.97
• 溶解度: 3.85e-03 g/l

详细说明

DrugBank - DB07140

Drug information: experimental