({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(ethyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 701350
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c12n(ncc1CN(CC1CCOCC1)CC)c(cc(n2)C)C
• Canonical SMILES: CCN(Cc1cnn2c1nc(C)cc2C)CC1CCOCC1
• InChI: InChI=1S/C17H26N4O/c1-4-20(11-15-5-7-22-8-6-15)12-16-10-18-21-14(3)9-13(2)19-17(16)21/h9-10,15H,4-8,11-12H2,1-3H3
• InChIKey: ABIVIBJOZLVETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(ethyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(ethyl)(oxan-4-ylmethyl)amine
• 别名: N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5698242
• LogD (pH = 7.4): -0.05850655
• Log P: 1.7038957
• 摩尔折射率: 100.0996 cm^3
• 极化性: 33.97231 Å^3
• 极化表面积: 42.66 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: 0
• Log P: 1.96
• LOG S: -2.07
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 5