6-ethoxy-4-methyl-2-{4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl}quinazoline

• ChemBase编号: 447388
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H29N5O/c1-4-29-20-9-10-22-21(15-20)18(3)25-23(26-22)28-12-6-11-27(13-14-28)16-19-8-5-7-17(2)24-19/h5,7-10,15H,4,6,11-14,16H2,1-3H3
• InChIKey: RJSPXWPWLWQKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-4-methyl-2-{4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl}quinazoline
• IUPAC传统名: 6-ethoxy-4-methyl-2-{4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl}quinazoline
• 别名: 6-ethoxy-4-methyl-2-{4-[(6-methyl-2-pyridinyl)methyl]-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): 1.2267474
• LogD (pH = 7.4): 2.8445957
• Log P: 3.1691213
• 摩尔折射率: 116.4189 cm^3
• 极化性: 45.63716 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: 3.96
• LOG S: -4.84
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3