2-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-N-(thiophen-2-ylmethyl)quinazolin-4-amine

• ChemBase编号: 503725
• 分子式: C26H27N5O2S
• 平均质量: 473.58988
• 单一同位素质量: 473.18854613
• SMILES: n1c(c2c(nc1CN1CCN(C(=O)c3cc(OC)ccc3)CC1)cccc2)NCc1sccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1nc(NCc2cccs2)c2c(n1)cccc2
• InChI: InChI=1S/C26H27N5O2S/c1-33-20-7-4-6-19(16-20)26(32)31-13-11-30(12-14-31)18-24-28-23-10-3-2-9-22(23)25(29-24)27-17-21-8-5-15-34-21/h2-10,15-16H,11-14,17-18H2,1H3,(H,27,28,29)
• InChIKey: AWZREDHXOPVEIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-N-(thiophen-2-ylmethyl)quinazolin-4-amine
• IUPAC传统名: 2-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-N-(thiophen-2-ylmethyl)quinazolin-4-amine
• 别名: 2-{[4-(3-methoxybenzoyl)-1-piperazinyl]methyl}-N-(2-thienylmethyl)-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 17.82289
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.265963
• LogD (pH = 7.4): 4.326136
• Log P: 4.3269596
• 摩尔折射率: 136.3187 cm^3
• 极化性: 52.21676 Å^3
• 极化表面积: 70.59 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: 4.11
• LOG S: -5.41
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6