3-ethyl-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-ol

• ChemBase编号: 785381
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C17H26N4O/c1-5-17(22)7-6-8-20(11-17)16-10-14(12(2)3)18-15-9-13(4)19-21(15)16/h9-10,12,22H,5-8,11H2,1-4H3
• InChIKey: GDDJLDQTLBNSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-ol
• IUPAC传统名: 3-ethyl-1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-ol
• 别名: 3-ethyl-1-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9347658
• LogD (pH = 7.4): 2.9351268
• Log P: 2.9351315
• 摩尔折射率: 98.5056 cm^3
• 极化性: 33.509357 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.72
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3