7-N-butyl-2-N-(5-chloro-2-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

• ChemBase编号: 4781
• 分子式: C17H21ClN6
• 平均质量: 344.84184
• 单一同位素质量: 344.15162238
• SMILES: c1c(c(cc(c1)Cl)Nc1nc2n(n1)c(cc(n2)C)NCCCC)C
• Canonical SMILES: CCCCNc1cc(C)nc2n1nc(n2)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)
• InChIKey: ZTYBIJUAAWLJNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-N-butyl-2-N-(5-chloro-2-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
• IUPAC传统名: 7-N-butyl-2-N-(5-chloro-2-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
• 别名: N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE

登记号

• PubChem SID: 99443599; 160968213
• PubChem CID: 5287523

理论计算性质

JChem

• Acid pKa: 11.76388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.466056
• LogD (pH = 7.4): 4.46605
• Log P: 4.4660687
• 摩尔折射率: 109.7953 cm^3
• 极化性: 36.14361 Å^3
• 极化表面积: 67.14 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: 4.45
• LOG S: -4.73
• 溶解度: 6.48e-03 g/l

详细说明

DrugBank - DB07128

Drug information: experimental