2,5-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 442995
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12c(nc(nc2NCC(N2CCOCC2)c2ncccc2)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCC(c2ccccn2)N2CCOCC2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C18H22N6O2/c1-12-21-17(16-18(22-12)26-13(2)23-16)20-11-15(14-5-3-4-6-19-14)24-7-9-25-10-8-24/h3-6,15H,7-11H2,1-2H3,(H,20,21,22)
• InChIKey: HKJRICRAVXXVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.70347
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0744468
• LogD (pH = 7.4): 1.3122774
• Log P: 1.3163376
• 摩尔折射率: 97.6848 cm^3
• 极化性: 37.295193 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.22
• LOG S: -0.51
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5