1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]azepan-4-amine

• ChemBase编号: 529615
• 分子式: C24H37N5O2
• 平均质量: 427.58288
• 单一同位素质量: 427.29472545
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N(CCN2CCOCC2)C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)N(CCN1CCOCC1)C
• InChI: InChI=1S/C24H37N5O2/c1-4-31-21-7-8-23-22(18-21)19(2)25-24(26-23)29-10-5-6-20(9-11-29)27(3)12-13-28-14-16-30-17-15-28/h7-8,18,20H,4-6,9-17H2,1-3H3
• InChIKey: XSJWXLWCYORPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]azepan-4-amine
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]azepan-4-amine
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-methyl-N-[2-(4-morpholinyl)ethyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.61382204
• LogD (pH = 7.4): 0.46031445
• Log P: 2.886712
• 摩尔折射率: 126.1677 cm^3
• 极化性: 49.5457 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.37
• LOG S: -3.06
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 5