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

• ChemBase编号: 690951
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c2)O)OCCN(c2cc(ncn2)N)C1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)c1ncnc(c1)N)C
• InChI: InChI=1S/C19H20N6O2/c1-11-8-21-12(2)18(24-11)13-5-14-9-25(17-7-16(20)22-10-23-17)3-4-27-19(14)15(26)6-13/h5-8,10,26H,3-4,9H2,1-2H3,(H2,20,22,23)
• InChIKey: YGLGFUVQSCJNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-aminopyrimidin-4-yl)-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(6-aminopyrimidin-4-yl)-7-(3,6-dimethylpyrazin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(6-aminopyrimidin-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: 9.40956
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.027947642
• LogD (pH = 7.4): 1.2723869
• Log P: 1.4699512
• 摩尔折射率: 103.1994 cm^3
• 极化性: 39.16302 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: 1.09
• LOG S: -2.79
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 2