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

• ChemBase编号: 359150
• 分子式: C25H30N6
• 平均质量: 414.5459
• 单一同位素质量: 414.25319499
• SMILES: c1(nc2c(n1C)cccc2)CN1CCN(c2nc3c(c(n2)C)cc(c(c3)C)C)CCC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1C)N1CCCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C25H30N6/c1-17-14-20-19(3)26-25(28-22(20)15-18(17)2)31-11-7-10-30(12-13-31)16-24-27-21-8-5-6-9-23(21)29(24)4/h5-6,8-9,14-15H,7,10-13,16H2,1-4H3
• InChIKey: RZJSCGSYGIXOBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.68

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7501888
• LogD (pH = 7.4): 4.3222175
• Log P: 4.5847583
• 摩尔折射率: 126.5113 cm^3
• 极化性: 50.078743 Å^3
• 极化表面积: 50.08 Å^2