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

• ChemBase编号: 4795
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1c(c(C#C[C@H](C)c2cc(c3cc(C)cc(C)c3)cc(OC)c2)c(C)nc1N)N
• Canonical SMILES: COc1cc(cc(c1)c1cc(C)cc(c1)C)[C@H](C#Cc1c(C)nc(nc1N)N)C
• InChI: InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/t16-/m0/s1
• InChIKey: ATFDKOLABYIYCC-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99443613; 160968227
• PubChem CID: 44144379

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: 45.463837 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: 4.61
• LOG S: -5.26
• 溶解度: 2.13e-03 g/l

详细说明

DrugBank - DB07142

Drug information: experimental