5-(methoxymethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 520823
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: n12c(nc(cc1NCCSc1n(ccn1)C)COC)ccn2
• Canonical SMILES: COCc1cc(NCCSc2nccn2C)n2c(n1)ccn2
• InChI: InChI=1S/C14H18N6OS/c1-19-7-5-16-14(19)22-8-6-15-13-9-11(10-21-2)18-12-3-4-17-20(12)13/h3-5,7,9,15H,6,8,10H2,1-2H3
• InChIKey: BORPFRLXWSQTII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(methoxymethyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(methoxymethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9543215
• LogD (pH = 7.4): 1.1291121
• Log P: 1.131999
• 摩尔折射率: 98.6415 cm^3
• 极化性: 32.83612 Å^3
• 极化表面积: 69.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.61
• 极化表面积: 69.27 Å^2
• 可自由旋转的化学键: 7