N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 582284
• 分子式: C22H21N5OS
• 平均质量: 403.50004
• 单一同位素质量: 403.14668132
• SMILES: n1c(c2c(nc1CNC(=O)c1scnc1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(c1cncs1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C22H21N5OS/c28-22(19-13-23-15-29-19)25-14-20-26-18-11-5-4-10-17(18)21(27-20)24-12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,13,15H,6,9,12,14H2,(H,25,28)(H,24,26,27)
• InChIKey: JVOIMMURFMVCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.376142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.960098
• LogD (pH = 7.4): 3.9713163
• Log P: 3.9714656
• 摩尔折射率: 116.3673 cm^3
• 极化性: 44.28587 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 4.15
• LOG S: -6.56
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 8