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

• ChemBase编号: 631359
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C20H20N6/c1-13-10-22-17(11-21-13)12-23-19-9-18(16-7-5-4-6-8-16)24-20-14(2)15(3)25-26(19)20/h4-11,23H,12H2,1-3H3
• InChIKey: VPKXRAVRSUYSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3-dimethyl-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): 2.3945918
• LogD (pH = 7.4): 2.3948758
• Log P: 2.3948793
• 摩尔折射率: 111.9857 cm^3
• 极化性: 39.41843 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: 2.9
• LOG S: -4.19
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4