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

• ChemBase编号: 4503
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1ccccc1c1c(cc(cc1)[C@H](C)C#Cc1c(C)nc(N)nc1N)OC
• Canonical SMILES: COc1cc(ccc1c1ccccc1)[C@@H](C#Cc1c(C)nc(nc1N)N)C
• InChI: InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m1/s1
• InChIKey: YYCPXVRHQUEVAW-CQSZACIVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160967935; 99443318
• PubChem CID: 25195365

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): 2.5761673
• LogD (pH = 7.4): 3.8941014
• Log P: 4.1387086
• 摩尔折射率: 108.4912 cm^3
• 极化性: 41.934452 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: 3.96
• LOG S: -4.97
• 溶解度: 3.85e-03 g/l

详细说明

DrugBank - DB06847

Drug information: experimental