5-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 622417
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n12c(nc(cc1NCc1n[nH]c(c1)COC)CC)ccn2
• Canonical SMILES: COCc1[nH]nc(c1)CNc1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C14H18N6O/c1-3-10-7-14(20-13(17-10)4-5-16-20)15-8-11-6-12(9-21-2)19-18-11/h4-7,15H,3,8-9H2,1-2H3,(H,18,19)
• InChIKey: XXEFIQCUQZXMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 11.779612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9527686
• LogD (pH = 7.4): 0.95283586
• Log P: 0.95285463
• 摩尔折射率: 91.6615 cm^3
• 极化性: 29.759102 Å^3
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.17
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 6