2,3,5-trimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 342539
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC1(CC1)Cn1nccc1)C
• Canonical SMILES: Cc1cc(NCC2(CC2)Cn2cccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H22N6/c1-12-9-15(23-16(20-12)13(2)14(3)21-23)18-10-17(5-6-17)11-22-8-4-7-19-22/h4,7-9,18H,5-6,10-11H2,1-3H3
• InChIKey: MCOBLPUOQKLXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrazolo[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): 1.7882298
• LogD (pH = 7.4): 1.7886876
• Log P: 1.7886934
• 摩尔折射率: 112.2598 cm^3
• 极化性: 33.61098 Å^3
• 极化表面积: 60.04 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.65
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5