6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine

• ChemBase编号: 4806
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: COc1cc(cc(c1OC)OC)C(C)(C)C#Cc1c(C)nc(N)nc1N
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(C#Cc1c(C)nc(nc1N)N)(C)C
• InChI: InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
• InChIKey: FJNFXXGWYVMQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine
• 别名: 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine

登记号

• PubChem SID: 160968238; 99443624
• PubChem CID: 25187896

理论计算性质

JChem

• Acid pKa: 17.607876
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.91434056
• LogD (pH = 7.4): 2.2320995
• Log P: 2.4761877
• 摩尔折射率: 100.7565 cm^3
• 极化性: 37.839317 Å^3
• 极化表面积: 105.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.94
• LOG S: -4.49
• 溶解度: 1.15e-02 g/l

详细说明

DrugBank - DB07153

Drug information: experimental