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

• ChemBase编号: 391553
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(Cc2nc3c(cc2)cccc3)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H29N5O/c1-3-32-22-11-12-25-23(17-22)19(2)27-26(29-25)31-14-6-13-30(15-16-31)18-21-10-9-20-7-4-5-8-24(20)28-21/h4-5,7-12,17H,3,6,13-16,18H2,1-2H3
• InChIKey: XJHHWZCSJRBQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-4-methyl-2-[4-(quinolin-2-ylmethyl)-1,4-diazepan-1-yl]quinazoline
• IUPAC传统名: 6-ethoxy-4-methyl-2-[4-(quinolin-2-ylmethyl)-1,4-diazepan-1-yl]quinazoline
• 别名: 6-ethoxy-4-methyl-2-[4-(2-quinolinylmethyl)-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): 2.2453992
• LogD (pH = 7.4): 3.9492965
• Log P: 4.4130783
• 摩尔折射率: 127.9056 cm^3
• 极化性: 51.449913 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: 4.85
• LOG S: -5.64
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3