1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(3-methoxypropyl)piperidine

• ChemBase编号: 573164
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(CCC1)CCCOC)CC
• Canonical SMILES: COCCCC1CCCN(C1)c1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C19H30N4O/c1-5-17-12-18(23-19(20-17)14(2)15(3)21-23)22-10-6-8-16(13-22)9-7-11-24-4/h12,16H,5-11,13H2,1-4H3
• InChIKey: IVCIGNNSPPEGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(3-methoxypropyl)piperidine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(3-methoxypropyl)piperidine
• 别名: 5-ethyl-7-[3-(3-methoxypropyl)piperidin-1-yl]-2,3-dimethylpyrazolo[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): 3.637613
• LogD (pH = 7.4): 3.6379251
• Log P: 3.6379292
• 摩尔折射率: 108.8021 cm^3
• 极化性: 37.184036 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.75
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 6