4,6,7-trimethyl-2-(4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,4-diazepan-1-yl)quinazoline

• ChemBase编号: 639482
• 分子式: C27H30N6O
• 平均质量: 454.5667
• 单一同位素质量: 454.24810961
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2ccc(Oc3ncccn3)cc2)CCC1
• Canonical SMILES: Cc1cc2nc(nc(c2cc1C)C)N1CCCN(CC1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C27H30N6O/c1-19-16-24-21(3)30-26(31-25(24)17-20(19)2)33-13-5-12-32(14-15-33)18-22-6-8-23(9-7-22)34-27-28-10-4-11-29-27/h4,6-11,16-17H,5,12-15,18H2,1-3H3
• InChIKey: HFUOXFANOOFOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6,7-trimethyl-2-(4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,4-diazepan-1-yl)quinazoline
• IUPAC传统名: 4,6,7-trimethyl-2-(4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,4-diazepan-1-yl)quinazoline
• 别名: 4,6,7-trimethyl-2-{4-[4-(2-pyrimidinyloxy)benzyl]-1,4-diazepan-1-yl}quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5329905
• LogD (pH = 7.4): 4.3252716
• Log P: 5.2572207
• 摩尔折射率: 136.2282 cm^3
• 极化性: 52.48474 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.89
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5