1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N,N-bis(prop-2-en-1-yl)piperidine-4-carboxamide

• ChemBase编号: 522693
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N(CC=C)CC=C)CC1
• Canonical SMILES: C=CCN(C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)CC=C
• InChI: InChI=1S/C22H28N4O3S/c1-5-11-25(12-6-2)21(27)17-9-13-26(14-10-17)22-23-16(3)19-8-7-18(30(4,28)29)15-20(19)24-22/h5-8,15,17H,1-2,9-14H2,3-4H3
• InChIKey: FZZOYKGEGFKVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N,N-bis(prop-2-en-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N,N-bis(prop-2-en-1-yl)piperidine-4-carboxamide
• 别名: N,N-diallyl-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinecarboxamide

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): 2.359448
• LogD (pH = 7.4): 2.359589
• Log P: 2.359591
• 摩尔折射率: 120.0931 cm^3
• 极化性: 47.02789 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.71
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6