N-[(3-methylpyridin-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 699007
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: n12c(nc(cc1NCc1ncccc1C)c1ccccc1)ccn2
• Canonical SMILES: Cc1cccnc1CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H17N5/c1-14-6-5-10-20-17(14)13-21-19-12-16(15-7-3-2-4-8-15)23-18-9-11-22-24(18)19/h2-12,21H,13H2,1H3
• InChIKey: ZFNHPVOEHNSTJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylpyridin-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3-methylpyridin-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3-methyl-2-pyridinyl)methyl]-5-phenylpyrazolo[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): 3.3191674
• LogD (pH = 7.4): 3.3494108
• Log P: 3.3498113
• 摩尔折射率: 104.9596 cm^3
• 极化性: 36.81292 Å^3
• 极化表面积: 55.11 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: 2.99
• LOG S: -2.75
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4