N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 672503
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n12c(nc(cc1NCCc1nc(cc(n1)C)C)C(C)C)ccn2
• Canonical SMILES: Cc1cc(C)nc(n1)CCNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C17H22N6/c1-11(2)14-10-17(23-16(22-14)6-8-19-23)18-7-5-15-20-12(3)9-13(4)21-15/h6,8-11,18H,5,7H2,1-4H3
• InChIKey: CEYIVNQUACABBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-isopropylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-5-isopropylpyrazolo[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): 2.5089324
• LogD (pH = 7.4): 2.5205178
• Log P: 2.5206676
• 摩尔折射率: 101.6836 cm^3
• 极化性: 33.90548 Å^3
• 极化表面积: 68.0 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.73
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5