6-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyrimidin-4-amine

• ChemBase编号: 456085
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c12c(c(cc(c2)c2nnc(cc2)OC)OC)OCCN(c2cc(ncn2)N)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)c1ncnc(c1)N)c1ccc(nn1)OC
• InChI: InChI=1S/C19H20N6O3/c1-26-15-8-12(14-3-4-18(27-2)24-23-14)7-13-10-25(5-6-28-19(13)15)17-9-16(20)21-11-22-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H2,20,21,22)
• InChIKey: PKYXZKOQSHGZAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyrimidin-4-amine
• IUPAC传统名: 6-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-4-amine
• 别名: 6-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 0.529969
• LogD (pH = 7.4): 1.8344511
• Log P: 2.0277936
• 摩尔折射率: 107.2956 cm^3
• 极化性: 40.085857 Å^3
• 极化表面积: 108.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.72
• 极化表面积: 108.51 Å^2
• 可自由旋转的化学键: 4