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

• ChemBase编号: 542803
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(CCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN(c1cc(nc2n1ncc2)C(C)C)C
• InChI: InChI=1S/C17H24N6/c1-12(2)15-11-17(23-16(19-15)6-7-18-23)21(5)8-9-22-14(4)10-13(3)20-22/h6-7,10-12H,8-9H2,1-5H3
• InChIKey: KHZFAKGXPXLDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-isopropyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-isopropyl-N-methylpyrazolo[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): 2.7826881
• LogD (pH = 7.4): 2.785674
• Log P: 2.7857122
• 摩尔折射率: 113.982 cm^3
• 极化性: 34.337242 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.16
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5