N-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-(pyrazin-2-yl)piperidin-3-amine

• ChemBase编号: 643868
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12c(c(nc(n1)C)NC1CN(c3nccnc3)CCC1)c(no2)C
• Canonical SMILES: Cc1nc(NC2CCCN(C2)c2nccnc2)c2c(n1)onc2C
• InChI: InChI=1S/C16H19N7O/c1-10-14-15(19-11(2)20-16(14)24-22-10)21-12-4-3-7-23(9-12)13-8-17-5-6-18-13/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,19,20,21)
• InChIKey: NKCQVEDOLHFSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-(pyrazin-2-yl)piperidin-3-amine
• IUPAC传统名: N-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-(pyrazin-2-yl)piperidin-3-amine
• 别名: 3,6-dimethyl-N-(1-pyrazin-2-ylpiperidin-3-yl)isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.458874
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4423286
• LogD (pH = 7.4): 1.4425964
• Log P: 1.4425999
• 摩尔折射率: 91.8963 cm^3
• 极化性: 33.499874 Å^3
• 极化表面积: 92.86 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: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -3.99
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 3