1-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-yl)-2-methylpiperidine

• ChemBase编号: 651090
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CCc1cc(N2CC(C2)N2CCCCC2C)n2c(n1)ccn2
• InChI: InChI=1S/C17H25N5/c1-3-14-10-17(22-16(19-14)7-8-18-22)20-11-15(12-20)21-9-5-4-6-13(21)2/h7-8,10,13,15H,3-6,9,11-12H2,1-2H3
• InChIKey: NCTQFMFKZLMYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-yl)-2-methylpiperidine
• IUPAC传统名: 1-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-yl)-2-methylpiperidine
• 别名: 5-ethyl-7-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12612668
• LogD (pH = 7.4): 1.8971212
• Log P: 2.8560412
• 摩尔折射率: 98.955 cm^3
• 极化性: 33.768215 Å^3
• 极化表面积: 36.67 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: 0
• Log P: 2.81
• LOG S: -2.78
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3