N-{2-[3-(dimethylamino)phenoxy]propyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 755950
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12c(nc(nc2NCC(Oc2cc(N(C)C)ccc2)C)C)oc(n1)C
• Canonical SMILES: CC(Oc1cccc(c1)N(C)C)CNc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C18H23N5O2/c1-11(24-15-8-6-7-14(9-15)23(4)5)10-19-17-16-18(21-12(2)20-17)25-13(3)22-16/h6-9,11H,10H2,1-5H3,(H,19,20,21)
• InChIKey: DWUJKEVDAUNTOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(dimethylamino)phenoxy]propyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-{2-[3-(dimethylamino)phenoxy]propyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-{2-[3-(dimethylamino)phenoxy]propyl}-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.438906
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.983596
• LogD (pH = 7.4): 2.993579
• Log P: 2.9937077
• 摩尔折射率: 98.312 cm^3
• 极化性: 36.671104 Å^3
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.61
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 6