N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 853688
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c12c(nc(nc1NC1Cc3c(OC1)cccc3)C)oc(n2)C
• Canonical SMILES: Cc1nc(NC2COc3c(C2)cccc3)c2c(n1)oc(n2)C
• InChI: InChI=1S/C16H16N4O2/c1-9-17-15(14-16(18-9)22-10(2)19-14)20-12-7-11-5-3-4-6-13(11)21-8-12/h3-6,12H,7-8H2,1-2H3,(H,17,18,20)
• InChIKey: XXKZSAXFUKGWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.793031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4733996
• LogD (pH = 7.4): 2.4734066
• Log P: 2.4734066
• 摩尔折射率: 82.4444 cm^3
• 极化性: 31.046663 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.34
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 2