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

• ChemBase编号: 530334
• 分子式: C15H13N7O2
• 平均质量: 323.30942
• 单一同位素质量: 323.11307269
• SMILES: n1c(onc1c1ccncc1)C(Nc1c2nc(oc2ncn1)C)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)NC(c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C15H13N7O2/c1-8(14-21-12(22-24-14)10-3-5-16-6-4-10)19-13-11-15(18-7-17-13)23-9(2)20-11/h3-8H,1-2H3,(H,17,18,19)
• InChIKey: KRBRVLGRTWSVCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.28214
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5448662
• LogD (pH = 7.4): 1.5456367
• Log P: 1.545647
• 摩尔折射率: 96.5918 cm^3
• 极化性: 32.10369 Å^3
• 极化表面积: 115.65 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: 8
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.17
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 4