4-[(2-aminopyrimidin-5-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 865450
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1cnc(nc1)N
• Canonical SMILES: Nc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H20N4O2S/c1-12-2-3-17(26-12)14-6-15-11-23(4-5-25-18(15)16(24)7-14)10-13-8-21-19(20)22-9-13/h2-3,6-9,24H,4-5,10-11H2,1H3,(H2,20,21,22)
• InChIKey: CFENVEDSLAKFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-aminopyrimidin-5-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2-aminopyrimidin-5-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-aminopyrimidin-5-yl)methyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.33

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.522747
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2798693
• LogD (pH = 7.4): 2.976789
• Log P: 3.002938
• 摩尔折射率: 104.0815 cm^3
• 极化性: 40.06823 Å^3
• 极化表面积: 84.5 Å^2