1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 486428
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NC(Cc2cscc2)C)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NC(Cc1cscc1)C
• InChI: InChI=1S/C24H30N4O2S/c1-4-30-20-5-6-22-21(14-20)17(3)26-24(27-22)28-10-7-19(8-11-28)23(29)25-16(2)13-18-9-12-31-15-18/h5-6,9,12,14-16,19H,4,7-8,10-11,13H2,1-3H3,(H,25,29)
• InChIKey: SACSSQKJYUSYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[1-methyl-2-(3-thienyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.311036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.195412
• LogD (pH = 7.4): 4.24177
• Log P: 4.2423944
• 摩尔折射率: 124.9714 cm^3
• 极化性: 48.59976 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -7.35
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5