1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 687276
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCC(CC1)CCn1cccn1)C
• InChI: InChI=1S/C17H22N6O/c1-12-15-16(19-13(2)20-17(15)24-21-12)22-9-4-14(5-10-22)6-11-23-8-3-7-18-23/h3,7-8,14H,4-6,9-11H2,1-2H3
• InChIKey: MKNWYVSJIILNOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 3,6-dimethyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4426858
• LogD (pH = 7.4): 2.4429355
• Log P: 2.4429388
• 摩尔折射率: 104.323 cm^3
• 极化性: 34.547466 Å^3
• 极化表面积: 72.87 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: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -4.99
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4