N-[(4-ethylphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylazepan-4-amine

• ChemBase编号: 319050
• 分子式: C26H34N4O2S
• 平均质量: 466.63876
• 单一同位素质量: 466.24024735
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N(Cc2ccc(cc2)CC)C)CCC1
• Canonical SMILES: CCc1ccc(cc1)CN(C1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C26H34N4O2S/c1-5-20-8-10-21(11-9-20)18-29(3)22-7-6-15-30(16-14-22)26-27-19(2)24-13-12-23(33(4,31)32)17-25(24)28-26/h8-13,17,22H,5-7,14-16,18H2,1-4H3
• InChIKey: WHCZYDRRNIZUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylazepan-4-amine
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylazepan-4-amine
• 别名: N-(4-ethylbenzyl)-N-methyl-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: 0
• LogD (pH = 5.5): 0.9748836
• LogD (pH = 7.4): 2.055861
• Log P: 4.410203
• 摩尔折射率: 136.1207 cm^3
• 极化性: 53.678696 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.99
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4