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

• ChemBase编号: 784502
• 分子式: C23H22N4OS
• 平均质量: 402.51198
• 单一同位素质量: 402.15143234
• SMILES: n1c(c2c(nc1CNC(=O)c1cscc1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(c1cscc1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C23H22N4OS/c28-23(18-12-14-29-16-18)25-15-21-26-20-11-5-4-10-19(20)22(27-21)24-13-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-12,14,16H,6,9,13,15H2,(H,25,28)(H,24,26,27)
• InChIKey: RTLLVFBOHUMLEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.691038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9696975
• LogD (pH = 7.4): 4.980912
• Log P: 4.981057
• 摩尔折射率: 118.4806 cm^3
• 极化性: 45.16344 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: true

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