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

• ChemBase编号: 481845
• 分子式: C19H18ClN5O2
• 平均质量: 383.83152
• 单一同位素质量: 383.11490252
• SMILES: n1c(N2Cc3c(c(cc(c3)c3ncc(cc3)Cl)O)OCC2)cc(nc1N)C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H18ClN5O2/c1-11-6-17(24-19(21)23-11)25-4-5-27-18-13(10-25)7-12(8-16(18)26)15-3-2-14(20)9-22-15/h2-3,6-9,26H,4-5,10H2,1H3,(H2,21,23,24)
• InChIKey: BJFLOTBXVVPZGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.94

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.468627
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4142022
• LogD (pH = 7.4): 2.5789218
• Log P: 3.0759242
• 摩尔折射率: 105.2021 cm^3
• 极化性: 40.17649 Å^3
• 极化表面积: 97.39 Å^2