4-(4-amino-5-methylpyrimidin-2-yl)-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 704490
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(N2Cc3c(c(cc(c4nc(cnc4C)C)c3)O)OCC2)ncc(c1N)C
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)c1ncc(c(n1)N)C)C
• InChI: InChI=1S/C20H22N6O2/c1-11-8-23-20(25-19(11)21)26-4-5-28-18-15(10-26)6-14(7-16(18)27)17-13(3)22-9-12(2)24-17/h6-9,27H,4-5,10H2,1-3H3,(H2,21,23,25)
• InChIKey: CANLCVSRBUONKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.408232
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.9336356
• LogD (pH = 7.4): 1.9562138
• Log P: 2.067701
• 摩尔折射率: 107.8731 cm^3
• 极化性: 40.931293 Å^3
• 极化表面积: 110.28 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: 6
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.16
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 2