1-(6-fluoro-4-methylquinazolin-2-yl)-N-[2-(3-fluorophenyl)ethyl]azepan-4-amine

• ChemBase编号: 863888
• 分子式: C23H26F2N4
• 平均质量: 396.4761464
• 单一同位素质量: 396.21255329
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCNC1CCCN(CC1)c1nc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C23H26F2N4/c1-16-21-15-19(25)7-8-22(21)28-23(27-16)29-12-3-6-20(10-13-29)26-11-9-17-4-2-5-18(24)14-17/h2,4-5,7-8,14-15,20,26H,3,6,9-13H2,1H3
• InChIKey: FTKIZNRWWUGCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[2-(3-fluorophenyl)ethyl]azepan-4-amine
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[2-(3-fluorophenyl)ethyl]azepan-4-amine
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-[2-(3-fluorophenyl)ethyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.570301
• LogD (pH = 7.4): 2.1411812
• Log P: 4.802922
• 摩尔折射率: 112.368 cm^3
• 极化性: 43.292812 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.38
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5