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

• ChemBase编号: 830911
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: n1c(N2Cc3c(c(cc(c4nc(cnc4C)C)c3)O)OCC2)cc(nc1N)O
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)c1cc(O)nc(n1)N)C
• InChI: InChI=1S/C19H20N6O3/c1-10-8-21-11(2)17(22-10)12-5-13-9-25(3-4-28-18(13)14(26)6-12)15-7-16(27)24-19(20)23-15/h5-8,26H,3-4,9H2,1-2H3,(H3,20,23,24,27)
• InChIKey: VFKSCAURAZGGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-6-hydroxypyrimidin-4-yl)-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2-amino-6-hydroxypyrimidin-4-yl)-7-(3,6-dimethylpyrazin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2-amino-6-hydroxypyrimidin-4-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: 9.406816
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 1.8433504
• LogD (pH = 7.4): 1.8409257
• Log P: 1.8451719
• 摩尔折射率: 105.1263 cm^3
• 极化性: 39.786816 Å^3
• 极化表面积: 130.51 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: 7
• 质子供体: 3
• Log P: 0.3
• LOG S: -3.54
• 极化表面积: 130.51 Å^2
• 可自由旋转的化学键: 2