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

• ChemBase编号: 419661
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(Cc1c(cncc1)C)C)C
• Canonical SMILES: Cc1cc(N(Cc2ccncc2C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H21N5/c1-11-9-18-7-6-15(11)10-21(5)16-8-12(2)19-17-13(3)14(4)20-22(16)17/h6-9H,10H2,1-5H3
• InChIKey: SUIZXEVTGGQQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,3,5-tetramethyl-N-[(3-methylpyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N,2,3,5-tetramethyl-N-[(3-methylpyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N,2,3,5-tetramethyl-N-[(3-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): 2.370745
• LogD (pH = 7.4): 2.64133
• Log P: 2.6466913
• 摩尔折射率: 99.1766 cm^3
• 极化性: 32.945873 Å^3
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.76
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 3