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

• ChemBase编号: 486866
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NC(c2sccc2)C)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C23H28N4O2S/c1-4-29-18-7-8-20-19(14-18)15(2)25-23(26-20)27-11-9-17(10-12-27)22(28)24-16(3)21-6-5-13-30-21/h5-8,13-14,16-17H,4,9-12H2,1-3H3,(H,24,28)
• InChIKey: IICDMDPLCSYKLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.932842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0391903
• LogD (pH = 7.4): 4.085548
• Log P: 4.086173
• 摩尔折射率: 120.0005 cm^3
• 极化性: 46.75888 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -7.36
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4