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

• ChemBase编号: 558318
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2c3c(onc3C)ncn2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1ncnc2c1c(C)no2)C(=O)O
• InChI: InChI=1S/C16H18N6O3/c1-10-7-19-22(8-10)16(15(23)24)3-5-21(6-4-16)13-12-11(2)20-25-14(12)18-9-17-13/h7-9H,3-6H2,1-2H3,(H,23,24)
• InChIKey: CVYUYIPQQPAPEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.166314
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.42282444
• LogD (pH = 7.4): -2.0667152
• Log P: 0.6541625
• 摩尔折射率: 101.3682 cm^3
• 极化性: 33.385925 Å^3
• 极化表面积: 110.17 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: 7
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.83
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 3