5-ethyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 612084
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c1(n2c(nc(c1)CC)ccn2)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)Nc1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C15H20N6/c1-4-11-10-15(21-14(18-11)7-9-17-21)19-12(5-2)13-6-8-16-20(13)3/h6-10,12,19H,4-5H2,1-3H3
• InChIKey: AKBMNZLGBGLOJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[1-(2-methylpyrazol-3-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]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): 2.05823
• LogD (pH = 7.4): 2.0583775
• Log P: 2.0583794
• 摩尔折射率: 104.7754 cm^3
• 极化性: 30.8122 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: 2.02
• LOG S: -3.0
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5