2-{[2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 406797
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: n1c(nc(cc1NCCO)c1cc2c(OCCO2)cc1)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H16N4O3/c15-14-17-10(8-13(18-14)16-3-4-19)9-1-2-11-12(7-9)21-6-5-20-11/h1-2,7-8,19H,3-6H2,(H3,15,16,17,18)
• InChIKey: VFBHYUZMJHBRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}ethanol
• 别名: 2-{[2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.557716
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.5398221
• LogD (pH = 7.4): 0.68574154
• Log P: 0.82293737
• 摩尔折射率: 79.8899 cm^3
• 极化性: 30.375881 Å^3
• 极化表面积: 102.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.84
• LOG S: -2.88
• 极化表面积: 102.52 Å^2
• 可自由旋转的化学键: 4