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

• ChemBase编号: 411861
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: n1c(c2c(nc1CN1C(C(=O)OC)CCCC1)cccc2)NCc1sccc1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(NCc2cccs2)c2c(n1)cccc2
• InChI: InChI=1S/C21H24N4O2S/c1-27-21(26)18-10-4-5-11-25(18)14-19-23-17-9-3-2-8-16(17)20(24-19)22-13-15-7-6-12-28-15/h2-3,6-9,12,18H,4-5,10-11,13-14H2,1H3,(H,22,23,24)
• InChIKey: NHSWMJGKSMUCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)piperidine-2-carboxylate
• IUPAC传统名: methyl 1-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)piperidine-2-carboxylate
• 别名: methyl 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): 4.1734347
• LogD (pH = 7.4): 4.23228
• Log P: 4.2330832
• 摩尔折射率: 111.6047 cm^3
• 极化性: 43.560814 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: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.01
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6