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

• ChemBase编号: 385381
• 分子式: C20H28N4O4S
• 平均质量: 420.52572
• 单一同位素质量: 420.1831264
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NC(COC)C)CCC1
• Canonical SMILES: COCC(NC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C20H28N4O4S/c1-13(12-28-3)21-19(25)15-6-5-9-24(11-15)20-22-14(2)17-8-7-16(29(4,26)27)10-18(17)23-20/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H,21,25)
• InChIKey: KSMPIDZWGCRACC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.937275
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1987826
• LogD (pH = 7.4): 1.1989205
• Log P: 1.1989222
• 摩尔折射率: 112.1793 cm^3
• 极化性: 44.536507 Å^3
• 极化表面积: 101.49 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.08
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4