N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 399076
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(Cn1nc(cc1C)C)C)C
• Canonical SMILES: Cc1cc(NC(Cn2nc(cc2C)C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H24N6/c1-10-8-16(23-17(19-10)14(5)15(6)21-23)18-12(3)9-22-13(4)7-11(2)20-22/h7-8,12,18H,9H2,1-6H3
• InChIKey: WOQCRQKUZRKXSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9650027
• LogD (pH = 7.4): 1.9682494
• Log P: 1.9682909
• 摩尔折射率: 114.5973 cm^3
• 极化性: 34.178658 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.27
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4