5-ethyl-N-{[1-(methoxymethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 480656
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n12c(nc(cc1NCC1(CC1)COC)CC)ccn2
• Canonical SMILES: COCC1(CC1)CNc1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C14H20N4O/c1-3-11-8-13(18-12(17-11)4-7-16-18)15-9-14(5-6-14)10-19-2/h4,7-8,15H,3,5-6,9-10H2,1-2H3
• InChIKey: YIHRBYGPJVBJKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[1-(methoxymethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-{[1-(methoxymethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-{[1-(methoxymethyl)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): 1.5678327
• LogD (pH = 7.4): 1.5678806
• Log P: 1.5678812
• 摩尔折射率: 85.3051 cm^3
• 极化性: 28.142572 Å^3
• 极化表面积: 51.45 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.74
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 6