4-(6-aminopyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 837315
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(c2cc(ncn2)N)C1
• Canonical SMILES: Nc1ncnc(c1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H20N4O2/c1-13-4-2-3-5-16(13)14-8-15-11-24(19-10-18(21)22-12-23-19)6-7-26-20(15)17(25)9-14/h2-5,8-10,12,25H,6-7,11H2,1H3,(H2,21,22,23)
• InChIKey: BDEKBBOXJUTCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-aminopyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(6-aminopyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(6-aminopyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.645796
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2722812
• LogD (pH = 7.4): 3.574334
• Log P: 3.7701268
• 摩尔折射率: 103.7434 cm^3
• 极化性: 39.18861 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: 2.78
• LOG S: -4.12
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2