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

• ChemBase编号: 407650
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n12c(cc(nc1ccn2)CC)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CCc1nc2ccnn2c(c1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H22N6/c1-5-13-10-16(22-15(18-13)6-8-17-22)21(4)9-7-14-11(2)19-20-12(14)3/h6,8,10H,5,7,9H2,1-4H3,(H,19,20)
• InChIKey: SXJNZNJYTDBSQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.27392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.32675
• LogD (pH = 7.4): 2.3304164
• Log P: 2.3304634
• 摩尔折射率: 99.4701 cm^3
• 极化性: 32.49946 Å^3
• 极化表面积: 62.11 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.96
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5