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

• ChemBase编号: 845151
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCC(CC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4O2S/c1-16-22-8-7-21(31(2,29)30)15-23(22)27-24(25-16)28-11-9-19(10-12-28)26-20-13-17-5-3-4-6-18(17)14-20/h3-8,15,19-20,26H,9-14H2,1-2H3
• InChIKey: GCVMRWWXLRRWRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinamine

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): -0.28499493
• LogD (pH = 7.4): 0.31870672
• Log P: 2.9401193
• 摩尔折射率: 124.274 cm^3
• 极化性: 49.179607 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: 2.64
• LOG S: -5.46
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3