4-N-methyl-4-N-(3-methyl-1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

• ChemBase编号: 5670
• 分子式: C22H24N6O3
• 平均质量: 420.46436
• 单一同位素质量: 420.19098866
• SMILES: N(c1cc(c(c(c1)OC)OC)OC)c1nc(ccn1)N(c1cc2c(cc1)c(C)n[nH]2)C
• Canonical SMILES: COc1cc(Nc2nccc(n2)N(c2ccc3c(c2)[nH]nc3C)C)cc(c1OC)OC
• InChI: InChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)
• InChIKey: FLXGQDHYCWXTAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-N-methyl-4-N-(3-methyl-1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
• IUPAC传统名: 4-N-methyl-4-N-(3-methyl-1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
• 别名: N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

登记号

• PubChem SID: 160969097; 99444513
• PubChem CID: 24941243

理论计算性质

JChem

• Acid pKa: 13.147084
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.2776763
• LogD (pH = 7.4): 3.4059942
• Log P: 3.407925
• 摩尔折射率: 118.8471 cm^3
• 极化性: 45.458576 Å^3
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.05
• LOG S: -4.09
• 溶解度: 3.40e-02 g/l

详细说明

DrugBank - DB08042

Drug information: experimental