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

• ChemBase编号: 788567
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(n2c(nc(c1)C)ccn2)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: Cc1cc(NC(c2ccccc2n2cccn2)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H18N6/c1-13-12-18(24-17(21-13)8-10-20-24)22-14(2)15-6-3-4-7-16(15)23-11-5-9-19-23/h3-12,14,22H,1-2H3
• InChIKey: WALPHBUZFZDDDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-{1-[2-(pyrazol-1-yl)phenyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}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): 2.5731723
• LogD (pH = 7.4): 2.5732772
• Log P: 2.5732787
• 摩尔折射率: 105.2053 cm^3
• 极化性: 35.640556 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.01
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4