N,2,3,5-tetramethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 520595
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(Cc1n(ccn1)C)C)C
• Canonical SMILES: Cc1cc(N(Cc2nccn2C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H20N6/c1-10-8-14(20(5)9-13-16-6-7-19(13)4)21-15(17-10)11(2)12(3)18-21/h6-8H,9H2,1-5H3
• InChIKey: JROVTUYVFJABEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,3,5-tetramethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N,2,3,5-tetramethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N,2,3,5-tetramethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97949475
• LogD (pH = 7.4): 1.5115837
• Log P: 1.5293149
• 摩尔折射率: 93.4708 cm^3
• 极化性: 30.660246 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.69
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 3