5-ethyl-N,2,3-trimethyl-N-[(2-methylpyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 318084
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(Cc1cc(ncc1)C)C)CC
• Canonical SMILES: CCc1cc(N(Cc2ccnc(c2)C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H23N5/c1-6-16-10-17(23-18(20-16)13(3)14(4)21-23)22(5)11-15-7-8-19-12(2)9-15/h7-10H,6,11H2,1-5H3
• InChIKey: UBNDFQKNPBWSOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2,3-trimethyl-N-[(2-methylpyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N,2,3-trimethyl-N-[(2-methylpyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N,2,3-trimethyl-N-[(2-methyl-4-pyridinyl)methyl]pyrazolo[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): 2.5637083
• LogD (pH = 7.4): 2.9564736
• Log P: 2.9651759
• 摩尔折射率: 103.3538 cm^3
• 极化性: 34.788116 Å^3
• 极化表面积: 46.32 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: 0
• Log P: 3.7
• LOG S: -3.32
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4