N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 841808
• 分子式: C23H22N4OS
• 平均质量: 402.51198
• 单一同位素质量: 402.15143234
• SMILES: n1c(c2c(nc1CNC(=O)c1sccc1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(c1cccs1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C23H22N4OS/c28-23(20-13-7-15-29-20)25-16-21-26-19-12-5-4-11-18(19)22(27-21)24-14-6-10-17-8-2-1-3-9-17/h1-5,7-9,11-13,15H,6,10,14,16H2,(H,25,28)(H,24,26,27)
• InChIKey: GXYQBICEGPAMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)thiophene-2-carboxamide
• 别名: N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.886954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.143288
• LogD (pH = 7.4): 5.1545086
• Log P: 5.154654
• 摩尔折射率: 118.2647 cm^3
• 极化性: 45.16916 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.88
• LOG S: -7.19
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 8