[4-(2-amino-5,6-dimethylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase编号: 611304
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(nc(nc(c1C)C)N)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)c1nc(N)nc(c1C)C
• InChI: InChI=1S/C16H20N4O2/c1-10-11(2)18-16(17)19-15(10)20-5-6-22-14-4-3-12(9-21)7-13(14)8-20/h3-4,7,21H,5-6,8-9H2,1-2H3,(H2,17,18,19)
• InChIKey: FZZWGLLFVDPRLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-amino-5,6-dimethylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC传统名: [4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• 别名: [4-(2-amino-5,6-dimethylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.990442
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.11279643
• LogD (pH = 7.4): 1.3881614
• Log P: 1.8748156
• 摩尔折射率: 87.6662 cm^3
• 极化性: 31.868404 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.77
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2