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

• ChemBase编号: 405266
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1c([nH]nc1C)C)CC
• Canonical SMILES: CCc1cc(NCc2c(C)n[nH]c2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H22N6/c1-6-13-7-15(17-8-14-11(4)19-20-12(14)5)22-16(18-13)9(2)10(3)21-22/h7,17H,6,8H2,1-5H3,(H,19,20)
• InChIKey: TYMFRLLFNCEGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.045729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0481787
• LogD (pH = 7.4): 2.0512881
• Log P: 2.051328
• 摩尔折射率: 100.113 cm^3
• 极化性: 32.41465 Å^3
• 极化表面积: 70.9 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: 2
• Log P: 3.13
• LOG S: -4.05
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4