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

• ChemBase编号: 328534
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n12c(nc(cc1NCc1ncc(nc1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1cnc(cn1)C)c1ccccc1
• InChI: InChI=1S/C19H18N6/c1-13-8-19-23-17(15-6-4-3-5-7-15)9-18(25(19)24-13)22-12-16-11-20-14(2)10-21-16/h3-11,22H,12H2,1-2H3
• InChIKey: VYWHIARNCXWISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-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): 1.8811201
• LogD (pH = 7.4): 1.8814536
• Log P: 1.8814579
• 摩尔折射率: 106.9445 cm^3
• 极化性: 37.65588 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: 2.44
• LOG S: -3.69
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4