[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)methylamine

• ChemBase编号: 403451
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c12n(ncc1CN(CCCc1c([nH]nc1C)C)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H26N6/c1-12-9-13(2)24-18(20-12)16(10-19-24)11-23(5)8-6-7-17-14(3)21-22-15(17)4/h9-10H,6-8,11H2,1-5H3,(H,21,22)
• InChIKey: QIGHTBMTVVAODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)methylamine
• IUPAC传统名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)methylamine
• 别名: N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.856206
• LogD (pH = 7.4): 0.8986791
• Log P: 2.0181193
• 摩尔折射率: 109.4547 cm^3
• 极化性: 36.49152 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.86
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6