2,3-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 650525
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n12c(nc(cc1NC(c1cn(nc1)C)C)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: Cn1ncc(c1)C(Nc1cc(nc2n1nc(c2C)C)c1ccccc1)C
• InChI: InChI=1S/C20H22N6/c1-13-14(2)24-26-19(22-15(3)17-11-21-25(4)12-17)10-18(23-20(13)26)16-8-6-5-7-9-16/h5-12,15,22H,1-4H3
• InChIKey: MAXICLMWYDXBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3-dimethyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): 3.4614682
• LogD (pH = 7.4): 3.4618127
• Log P: 3.4618173
• 摩尔折射率: 125.5524 cm^3
• 极化性: 39.855812 Å^3
• 极化表面积: 60.04 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: 3.24
• LOG S: -4.49
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4