4-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-3-yl)pyrimidine

• ChemBase编号: 455939
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(c2c(onc2C)ncn1)N1CC(c2ncncc2)CCC1
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C15H16N6O/c1-10-13-14(18-9-19-15(13)22-20-10)21-6-2-3-11(7-21)12-4-5-16-8-17-12/h4-5,8-9,11H,2-3,6-7H2,1H3
• InChIKey: AHUASDKGMQLESC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2641168
• LogD (pH = 7.4): 1.2679132
• Log P: 1.2679617
• 摩尔折射率: 82.6762 cm^3
• 极化性: 30.514774 Å^3
• 极化表面积: 80.83 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: 6
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.36
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 2