N-[(3,5-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine

• ChemBase编号: 841434
• 分子式: C22H23F3N4
• 平均质量: 400.4400296
• 单一同位素质量: 400.18748142
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCc2cc(cc(c2)F)F)CCC1
• Canonical SMILES: Fc1cc(CNC2CCCN(CC2)c2nc(C)c3c(n2)ccc(c3)F)cc(c1)F
• InChI: InChI=1S/C22H23F3N4/c1-14-20-12-16(23)4-5-21(20)28-22(27-14)29-7-2-3-19(6-8-29)26-13-15-9-17(24)11-18(25)10-15/h4-5,9-12,19,26H,2-3,6-8,13H2,1H3
• InChIKey: AQUNZGQOTNCRMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine
• IUPAC传统名: N-[(3,5-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine
• 别名: N-(3,5-difluorobenzyl)-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): 1.5025281
• LogD (pH = 7.4): 2.7121754
• Log P: 4.6569624
• 摩尔折射率: 107.8294 cm^3
• 极化性: 41.20234 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: 4.87
• LOG S: -6.42
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4