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

• ChemBase编号: 794803
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n12c(nc(cc1NCc1nn(c(c1)C)C)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCc2nn(c(c2)C)C)n2c(n1)ccn2)C
• InChI: InChI=1S/C15H20N6/c1-10(2)13-8-15(21-14(18-13)5-6-17-21)16-9-12-7-11(3)20(4)19-12/h5-8,10,16H,9H2,1-4H3
• InChIKey: MJLDQJATRLPRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-isopropylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-5-isopropylpyrazolo[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): 2.0231323
• LogD (pH = 7.4): 2.0232983
• Log P: 2.0233004
• 摩尔折射率: 105.1571 cm^3
• 极化性: 30.734146 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: 1.95
• LOG S: -2.94
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4