3-(1-methyl-1H-imidazole-2-carbonyl)-1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine

• ChemBase编号: 394203
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c12c(N3CC(C(=O)c4n(ccn4)C)CCC3)ncnc2oc(n1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H18N6O2/c1-10-20-12-14(18-9-19-16(12)24-10)22-6-3-4-11(8-22)13(23)15-17-5-7-21(15)2/h5,7,9,11H,3-4,6,8H2,1-2H3
• InChIKey: CHXRQDFPUFMIMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine
• IUPAC传统名: 1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidin-3-yl]methanone

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.43
• LOG S: -3.41
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.0391518
• LogD (pH = 7.4): 1.0551825
• Log P: 1.0553913
• 摩尔折射率: 87.8965 cm^3
• 极化性: 32.888855 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.564596
• 质子受体: 6