N-ethyl-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide

• ChemBase编号: 411821
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N(CC(=C)C)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)CC(=C)C
• InChI: InChI=1S/C22H30N4O3S/c1-6-25(14-15(2)3)21(27)17-9-11-26(12-10-17)22-23-16(4)19-8-7-18(30(5,28)29)13-20(19)24-22/h7-8,13,17H,2,6,9-12,14H2,1,3-5H3
• InChIKey: QAUVOYZBGUAKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide
• 别名: N-ethyl-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-(2-methyl-2-propen-1-yl)-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): 2.2283673
• LogD (pH = 7.4): 2.2285085
• Log P: 2.2285104
• 摩尔折射率: 119.961 cm^3
• 极化性: 47.269512 Å^3
• 极化表面积: 83.47 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: 2.08
• LOG S: -4.14
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4