N-[(3,4-difluorophenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)azepan-4-amine

• ChemBase编号: 394498
• 分子式: C23H26F2N4O2S
• 平均质量: 460.5399464
• 单一同位素质量: 460.17445353
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)CNC1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C23H26F2N4O2S/c1-15-19-7-6-18(32(2,30)31)13-22(19)28-23(27-15)29-10-3-4-17(9-11-29)26-14-16-5-8-20(24)21(25)12-16/h5-8,12-13,17,26H,3-4,9-11,14H2,1-2H3
• InChIKey: OCFGUBGOSHHISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)azepan-4-amine
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)azepan-4-amine
• 别名: N-(3,4-difluorobenzyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-azepanamine

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18981664
• LogD (pH = 7.4): 1.3264366
• Log P: 3.354569
• 摩尔折射率: 121.6166 cm^3
• 极化性: 47.5396 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.7
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4