6-ethoxy-4-methyl-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]quinazoline

• ChemBase编号: 469030
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H27N5O/c1-3-28-19-5-6-21-20(15-19)17(2)24-22(25-21)27-12-4-11-26(13-14-27)16-18-7-9-23-10-8-18/h5-10,15H,3-4,11-14,16H2,1-2H3
• InChIKey: HUHJVCFVWBEKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-4-methyl-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]quinazoline
• IUPAC传统名: 6-ethoxy-4-methyl-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]quinazoline
• 别名: 6-ethoxy-4-methyl-2-[4-(4-pyridinylmethyl)-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): 0.30875546
• LogD (pH = 7.4): 2.0884602
• Log P: 2.9562793
• 摩尔折射率: 112.3496 cm^3
• 极化性: 43.86912 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.61
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3