4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 577203
• 分子式: C13H13N3O2
• 平均质量: 243.26122
• 单一同位素质量: 243.10077667
• SMILES: n1c(nc(cc1c1cc2c(OCCO2)cc1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H13N3O2/c1-8-6-10(16-13(14)15-8)9-2-3-11-12(7-9)18-5-4-17-11/h2-3,6-7H,4-5H2,1H3,(H2,14,15,16)
• InChIKey: CBVJYNVYKVYQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidin-2-amine
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.725574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4819717
• LogD (pH = 7.4): 1.5758321
• Log P: 1.577174
• 摩尔折射率: 67.6818 cm^3
• 极化性: 26.693209 Å^3
• 极化表面积: 70.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.93
• 极化表面积: 70.26 Å^2
• 可自由旋转的化学键: 1