1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[3-(morpholin-4-yl)propyl]azepan-4-amine

• ChemBase编号: 314663
• 分子式: C25H39N5O2
• 平均质量: 441.60946
• 单一同位素质量: 441.31037551
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N(CCCN2CCOCC2)C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)N(CCCN1CCOCC1)C
• InChI: InChI=1S/C25H39N5O2/c1-4-32-22-8-9-24-23(19-22)20(2)26-25(27-24)30-13-5-7-21(10-14-30)28(3)11-6-12-29-15-17-31-18-16-29/h8-9,19,21H,4-7,10-18H2,1-3H3
• InChIKey: LYCCMKXAHAQYID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[3-(morpholin-4-yl)propyl]azepan-4-amine
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[3-(morpholin-4-yl)propyl]azepan-4-amine
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-methyl-N-[3-(4-morpholinyl)propyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0029716
• LogD (pH = 7.4): 0.065269955
• Log P: 2.946672
• 摩尔折射率: 131.0331 cm^3
• 极化性: 51.39013 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.53
• LOG S: -3.54
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6