1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 560660
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12c(N3CCC(c4c(c5cc(ccc5)C)cn[nH]4)CC3)ncnc1onc2C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C21H22N6O/c1-13-4-3-5-16(10-13)17-11-24-25-19(17)15-6-8-27(9-7-15)20-18-14(2)26-28-21(18)23-12-22-20/h3-5,10-12,15H,6-9H2,1-2H3,(H,24,25)
• InChIKey: UYWBXOZLBCUSJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.208653
• LogD (pH = 7.4): 3.2125103
• Log P: 3.2125597
• 摩尔折射率: 110.3831 cm^3
• 极化性: 41.80338 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.55
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3