6-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 321658
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C17H20N6O2/c1-9-15-16(20-11(3)21-17(15)25-22-9)23-6-4-12(5-7-23)13-8-14(24)19-10(2)18-13/h8,12H,4-7H2,1-3H3,(H,18,19,24)
• InChIKey: DSIVEJNUEJEZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• 别名: 6-[1-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693321
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8486447
• LogD (pH = 7.4): 2.848798
• Log P: 2.848802
• 摩尔折射率: 94.3734 cm^3
• 极化性: 34.670246 Å^3
• 极化表面积: 101.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.2
• 极化表面积: 101.06 Å^2
• 可自由旋转的化学键: 2