N-(dicyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 425131
• 分子式: C23H30N4O3S
• 平均质量: 442.5743
• 单一同位素质量: 442.20386184
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NC(C2CC2)C2CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NC(C1CC1)C1CC1
• InChI: InChI=1S/C23H30N4O3S/c1-14-19-10-9-18(31(2,29)30)12-20(19)25-23(24-14)27-11-3-4-17(13-27)22(28)26-21(15-5-6-15)16-7-8-16/h9-10,12,15-17,21H,3-8,11,13H2,1-2H3,(H,26,28)
• InChIKey: UDIQUSKTCKAUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-(dicyclopropylmethyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.067443
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4501038
• LogD (pH = 7.4): 2.4502425
• Log P: 2.4502442
• 摩尔折射率: 120.2712 cm^3
• 极化性: 47.898796 Å^3
• 极化表面积: 92.26 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: 1
• Log P: 2.71
• LOG S: -4.99
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5