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

• ChemBase编号: 533926
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: n1c(c2c(nc1CN1C(C(=O)OCC)CCCC1)cccc2)NCc1sccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1nc(NCc2cccs2)c2c(n1)cccc2
• InChI: InChI=1S/C22H26N4O2S/c1-2-28-22(27)19-11-5-6-12-26(19)15-20-24-18-10-4-3-9-17(18)21(25-20)23-14-16-8-7-13-29-16/h3-4,7-10,13,19H,2,5-6,11-12,14-15H2,1H3,(H,23,24,25)
• InChIKey: GKCPQBWGGRMNJC-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-2-carboxylate
• IUPAC传统名: ethyl 1-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)piperidine-2-carboxylate
• 别名: ethyl 1-({4-[(2-thienylmethyl)amino]-2-quinazolinyl}methyl)-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 17.82281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.516857
• LogD (pH = 7.4): 4.5819716
• Log P: 4.582867
• 摩尔折射率: 116.3533 cm^3
• 极化性: 45.40302 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: 4.49
• LOG S: -5.57
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6