N-(2,3-dihydro-1H-inden-1-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)azepan-4-amine

• ChemBase编号: 444287
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(NC2c3c(CC2)cccc3)CCC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCCC(CC1)NC1CCc2c1cccc2
• InChI: InChI=1S/C25H30N4O2S/c1-17-21-11-10-20(32(2,30)31)16-24(21)28-25(26-17)29-14-5-7-19(13-15-29)27-23-12-9-18-6-3-4-8-22(18)23/h3-4,6,8,10-11,16,19,23,27H,5,7,9,12-15H2,1-2H3
• InChIKey: UAPDACDHYWIHQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)azepan-4-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)azepan-4-amine
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-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): 0.39352033
• LogD (pH = 7.4): 1.085212
• Log P: 3.6133893
• 摩尔折射率: 128.7646 cm^3
• 极化性: 51.09988 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.61
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3