N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 824936
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)NC(c1ncnn1C)C(C)C
• Canonical SMILES: CC(C(c1ncnn1C)Nc1cc(nc2n1ncc2)C(C)C)C
• InChI: InChI=1S/C16H23N7/c1-10(2)12-8-14(23-13(20-12)6-7-18-23)21-15(11(3)4)16-17-9-19-22(16)5/h6-11,15,21H,1-5H3
• InChIKey: QYZLILQFEWZWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5850873
• LogD (pH = 7.4): 2.5851724
• Log P: 2.5851736
• 摩尔折射率: 112.5202 cm^3
• 极化性: 33.62009 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.29
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5