1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 335979
• 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)N1CC(C(=O)N(CC=C)CC=C)CCC1
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)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)17-8-7-13-26(15-17)22-23-16(3)19-10-9-18(30(4,28)29)14-20(19)24-22/h5-6,9-10,14,17H,1-2,7-8,11-13,15H2,3-4H3
• InChIKey: VIWXXPVRNOCZSB-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-3-carboxamide
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N,N-diallyl-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.672234
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5153577
• LogD (pH = 7.4): 2.5154967
• Log P: 2.5154984
• 摩尔折射率: 119.9391 cm^3
• 极化性: 47.02788 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: 2.91
• LOG S: -3.83
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6