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

• ChemBase编号: 764833
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(n2c(nc(c1)C)ccn2)NC(c1c(nn(c1C)CC)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(Nc1cc(C)nc2n1ncc2)C)C
• InChI: InChI=1S/C16H22N6/c1-6-21-13(5)16(12(4)20-21)11(3)19-15-9-10(2)18-14-7-8-17-22(14)15/h7-9,11,19H,6H2,1-5H3
• InChIKey: NRULHCRZGQTEBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6011399
• LogD (pH = 7.4): 1.6030353
• Log P: 1.6030595
• 摩尔折射率: 110.2368 cm^3
• 极化性: 32.493965 Å^3
• 极化表面积: 60.04 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: 1
• Log P: 2.41
• LOG S: -3.43
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4