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

• ChemBase编号: 729916
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n12c(nc(cc1N(Cc1n[nH]c(c1)C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1[nH]nc(c1)CN(c1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C16H22N6/c1-10(2)14-8-16(22-15(17-14)7-12(4)20-22)21(5)9-13-6-11(3)18-19-13/h6-8,10H,9H2,1-5H3,(H,18,19)
• InChIKey: WCKSUHSKHLYGNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.483169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6657307
• LogD (pH = 7.4): 2.6662536
• Log P: 2.6662602
• 摩尔折射率: 98.7674 cm^3
• 极化性: 32.574238 Å^3
• 极化表面积: 62.11 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: 3.18
• LOG S: -4.09
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4