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

• ChemBase编号: 402826
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)N(C(C)C)C)CCC1
• Canonical SMILES: CC(N(C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C)C
• InChI: InChI=1S/C20H28N4O3S/c1-13(2)23(4)19(25)15-7-6-10-24(12-15)20-21-14(3)17-9-8-16(28(5,26)27)11-18(17)22-20/h8-9,11,13,15H,6-7,10,12H2,1-5H3
• InChIKey: KYTTWQOTQCUTCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methyl-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-isopropyl-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpiperidine-3-carboxamide
• 别名: N-isopropyl-N-methyl-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): 1.8262419
• LogD (pH = 7.4): 1.82638
• Log P: 1.8263817
• 摩尔折射率: 110.7811 cm^3
• 极化性: 43.830784 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.55
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2