1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[2-(propan-2-yloxy)ethyl]piperidine-4-carboxamide

• ChemBase编号: 504615
• 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)NCCOC(C)C)CC1
• Canonical SMILES: CC(OCCNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C21H30N4O4S/c1-14(2)29-12-9-22-20(26)16-7-10-25(11-8-16)21-23-15(3)18-6-5-17(30(4,27)28)13-19(18)24-21/h5-6,13-14,16H,7-12H2,1-4H3,(H,22,26)
• InChIKey: BEXXVUKNFABADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[2-(propan-2-yloxy)ethyl]piperidine-4-carboxamide
• IUPAC传统名: N-(2-isopropoxyethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(2-isopropoxyethyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.352551
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3996807
• LogD (pH = 7.4): 1.3998209
• Log P: 1.3998227
• 摩尔折射率: 117.0819 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: -4.88
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5