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

• ChemBase编号: 444585
• 分子式: C22H24F2N4
• 平均质量: 382.4495664
• 单一同位素质量: 382.19690323
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CNC1CCCN(CC1)c1nc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C22H24F2N4/c1-15-20-13-18(24)7-8-21(20)27-22(26-15)28-10-3-6-19(9-11-28)25-14-16-4-2-5-17(23)12-16/h2,4-5,7-8,12-13,19,25H,3,6,9-11,14H2,1H3
• InChIKey: YKXHPVZFBQKAAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3208563
• LogD (pH = 7.4): 2.3335626
• Log P: 4.5142603
• 摩尔折射率: 107.613 cm^3
• 极化性: 41.5254 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.06
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4