N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 865561
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(cc(n1)C)C)CC
• Canonical SMILES: CCc1cc(NCc2nc(C)cc(n2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H22N6/c1-6-14-8-16(23-17(21-14)12(4)13(5)22-23)18-9-15-19-10(2)7-11(3)20-15/h7-8,18H,6,9H2,1-5H3
• InChIKey: NFYGKBUSERXVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-5-ethyl-2,3-dimethylpyrazolo[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): 2.493304
• LogD (pH = 7.4): 2.4937546
• Log P: 2.4937603
• 摩尔折射率: 102.0424 cm^3
• 极化性: 33.82049 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: 2.93
• LOG S: -3.97
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4