1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(1-methoxybutan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 419558
• 分子式: C21H30N4O4S
• 平均质量: 434.5523
• 单一同位素质量: 434.19877646
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NC(COC)CC)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)CC
• InChI: InChI=1S/C21H30N4O4S/c1-5-16(13-29-3)23-20(26)15-8-10-25(11-9-15)21-22-14(2)18-7-6-17(30(4,27)28)12-19(18)24-21/h6-7,12,15-16H,5,8-11,13H2,1-4H3,(H,23,26)
• InChIKey: SSQZIGMMTJDVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(1-methoxybutan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(1-methoxybutan-2-yl)piperidine-4-carboxamide
• 别名: N-[1-(methoxymethyl)propyl]-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.231658
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.565395
• LogD (pH = 7.4): 1.5655353
• Log P: 1.5655371
• 摩尔折射率: 116.8573 cm^3
• 极化性: 46.374306 Å^3
• 极化表面积: 101.49 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: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.43
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4