ethyl 1-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)piperidine-3-carboxylate

• ChemBase编号: 466694
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: n1c(c2c(nc1CN1CC(C(=O)OCC)CCC1)cccc2)NCc1sccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1nc(NCc2cccs2)c2c(n1)cccc2
• InChI: InChI=1S/C22H26N4O2S/c1-2-28-22(27)16-7-5-11-26(14-16)15-20-24-19-10-4-3-9-18(19)21(25-20)23-13-17-8-6-12-29-17/h3-4,6,8-10,12,16H,2,5,7,11,13-15H2,1H3,(H,23,24,25)
• InChIKey: GCSUXWHOHLMRHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)piperidine-3-carboxylate
• 别名: ethyl 1-({4-[(2-thienylmethyl)amino]-2-quinazolinyl}methyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 17.822893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3728676
• LogD (pH = 7.4): 4.2543025
• Log P: 4.2926044
• 摩尔折射率: 116.6093 cm^3
• 极化性: 45.403023 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.77
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6