N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 588533
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: n12c(cc(nc1ccn2)c1ccccc1)N(Cc1c(cncc1)C)C
• Canonical SMILES: Cc1cnccc1CN(c1cc(nc2n1ncc2)c1ccccc1)C
• InChI: InChI=1S/C20H19N5/c1-15-13-21-10-8-17(15)14-24(2)20-12-18(16-6-4-3-5-7-16)23-19-9-11-22-25(19)20/h3-13H,14H2,1-2H3
• InChIKey: IWWCYJGEPSVYBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-methyl-N-[(3-methylpyridin-4-yl)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: 0
• LogD (pH = 5.5): 3.6279418
• LogD (pH = 7.4): 3.8982475
• Log P: 3.9036052
• 摩尔折射率: 109.7166 cm^3
• 极化性: 38.65774 Å^3
• 极化表面积: 46.32 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: 0
• Log P: 3.6
• LOG S: -3.38
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4