N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 682079
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c12c(onc2C)ncnc1NCc1cc2c(OCCC2)cc1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C16H16N4O2/c1-10-14-15(18-9-19-16(14)22-20-10)17-8-11-4-5-13-12(7-11)3-2-6-21-13/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18,19)
• InChIKey: GQOYANSYEABVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.18848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.045899
• LogD (pH = 7.4): 2.0504277
• Log P: 2.0504856
• 摩尔折射率: 84.5298 cm^3
• 极化性: 31.12275 Å^3
• 极化表面积: 73.07 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.15
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 3