1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(3-methoxypropyl)piperazine

• ChemBase编号: 463056
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(CC1)CCCOC)CC
• Canonical SMILES: COCCCN1CCN(CC1)c1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H29N5O/c1-5-16-13-17(23-18(19-16)14(2)15(3)20-23)22-10-8-21(9-11-22)7-6-12-24-4/h13H,5-12H2,1-4H3
• InChIKey: BURMYWSUHGKYOG-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}-4-(3-methoxypropyl)piperazine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(3-methoxypropyl)piperazine
• 别名: 5-ethyl-7-[4-(3-methoxypropyl)-1-piperazinyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 摩尔折射率: 108.2656 cm^3
• 极化性: 36.870132 Å^3
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28337905
• LogD (pH = 7.4): 1.4813476
• Log P: 2.1871088

Provided by Chembridge

• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.78