N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 413912
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(c(nc(n1)C)NC1c3c(OC(C1)(C)C)cc(cc3)OC)c(no2)C
• Canonical SMILES: COc1ccc2c(c1)OC(CC2Nc1nc(C)nc2c1c(C)no2)(C)C
• InChI: InChI=1S/C19H22N4O3/c1-10-16-17(20-11(2)21-18(16)26-23-10)22-14-9-19(3,4)25-15-8-12(24-5)6-7-13(14)15/h6-8,14H,9H2,1-5H3,(H,20,21,22)
• InChIKey: NZNKEXWCUTWZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.503644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7100427
• LogD (pH = 7.4): 2.7101896
• Log P: 2.7101915
• 摩尔折射率: 99.3304 cm^3
• 极化性: 37.326912 Å^3
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.32
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 3