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

• ChemBase编号: 313944
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(n2c(nc(c1)CC)ccn2)NC(c1n(ccn1)C)c1ccccc1
• Canonical SMILES: CCc1cc(NC(c2nccn2C)c2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C19H20N6/c1-3-15-13-17(25-16(22-15)9-10-21-25)23-18(14-7-5-4-6-8-14)19-20-11-12-24(19)2/h4-13,18,23H,3H2,1-2H3
• InChIKey: URGYQHOCKYXRHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.918417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4341836
• LogD (pH = 7.4): 2.8743727
• Log P: 2.8862228
• 摩尔折射率: 108.5881 cm^3
• 极化性: 36.724297 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: 2.75
• LOG S: -3.97
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5