2-{4-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline

• ChemBase编号: 860278
• 分子式: C24H27FN6
• 平均质量: 418.5097832
• 单一同位素质量: 418.22812311
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2nc3c([nH]2)cc(cc3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C24H27FN6/c1-15-11-19-17(3)26-24(29-21(19)12-16(15)2)31-8-4-7-30(9-10-31)14-23-27-20-6-5-18(25)13-22(20)28-23/h5-6,11-13H,4,7-10,14H2,1-3H3,(H,27,28)
• InChIKey: OGBQXWLNBIMIKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline
• IUPAC传统名: 2-{4-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline
• 别名: 2-{4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline

理论计算性质

JChem

• Acid pKa: 11.080297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.059199
• LogD (pH = 7.4): 4.3804
• Log P: 4.503784
• 摩尔折射率: 121.831 cm^3
• 极化性: 47.897774 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 4.64
• LOG S: -6.16
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3