N-[(5-methylpyrazin-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 427429
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: n12c(nc(cc1NCc1ncc(nc1)C)c1ccccc1)ccn2
• Canonical SMILES: Cc1cnc(cn1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C18H16N6/c1-13-10-20-15(11-19-13)12-21-18-9-16(14-5-3-2-4-6-14)23-17-7-8-22-24(17)18/h2-11,21H,12H2,1H3
• InChIKey: SSBHPUIJWBLOBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-5-phenylpyrazolo[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): 1.7500341
• LogD (pH = 7.4): 1.7500871
• Log P: 1.7500877
• 摩尔折射率: 102.353 cm^3
• 极化性: 35.892704 Å^3
• 极化表面积: 68.0 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.2
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4