4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 511317
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1c(N2Cc3c(c(cc(c4sc(cc4)C)c3)O)OCC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H22N4O2S/c1-12-8-18(23-20(21-3)22-12)24-6-7-26-19-15(11-24)9-14(10-16(19)25)17-5-4-13(2)27-17/h4-5,8-10,25H,6-7,11H2,1-3H3,(H,21,22,23)
• InChIKey: BQTNSBMNNFFUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.5297985
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4075305
• LogD (pH = 7.4): 3.6471379
• Log P: 4.0562797
• 摩尔折射率: 110.3658 cm^3
• 极化性: 41.443516 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.32
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3