N,2,5-trimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 506002
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c12c(nc(nc1N(Cc1cc(no1)c1ncccc1)C)C)oc(n2)C
• Canonical SMILES: Cc1nc(N(Cc2onc(c2)c2ccccn2)C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C17H16N6O2/c1-10-19-16(15-17(20-10)24-11(2)21-15)23(3)9-12-8-14(22-25-12)13-6-4-5-7-18-13/h4-8H,9H2,1-3H3
• InChIKey: SIKRCKLFYHEDPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N,2,5-trimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N,2,5-trimethyl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6900325
• LogD (pH = 7.4): 2.6900458
• Log P: 2.690046
• 摩尔折射率: 91.3146 cm^3
• 极化性: 35.374393 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.26
• LOG S: -3.49
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4