1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2,2-bis(prop-2-en-1-yl)pyrrolidine

• ChemBase编号: 478216
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c2c(nc(n1)C)oc(n2)C)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1c1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C17H22N4O/c1-5-8-17(9-6-2)10-7-11-21(17)15-14-16(19-12(3)18-15)22-13(4)20-14/h5-6H,1-2,7-11H2,3-4H3
• InChIKey: KBCHTUTYWDRDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2,2-bis(prop-2-en-1-yl)pyrrolidine
• IUPAC传统名: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2,2-bis(prop-2-en-1-yl)pyrrolidine
• 别名: 7-(2,2-diallylpyrrolidin-1-yl)-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6791875
• LogD (pH = 7.4): 3.6791918
• Log P: 3.679192
• 摩尔折射率: 88.0834 cm^3
• 极化性: 33.250366 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.72
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5