2-(1-methyl-1H-pyrrol-3-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide

• ChemBase编号: 570571
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: n1c(c2c(nc1CNC(=O)Cc1cn(cc1)C)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C25H27N5O/c1-30-15-13-20(18-30)16-24(31)27-17-23-28-22-12-6-5-11-21(22)25(29-23)26-14-7-10-19-8-3-2-4-9-19/h2-6,8-9,11-13,15,18H,7,10,14,16-17H2,1H3,(H,27,31)(H,26,28,29)
• InChIKey: RXEIFJOJOZINLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-3-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(1-methylpyrrol-3-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide
• 别名: 2-(1-methyl-1H-pyrrol-3-yl)-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.365533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.568151
• LogD (pH = 7.4): 4.5793867
• Log P: 4.5795326
• 摩尔折射率: 125.0817 cm^3
• 极化性: 48.05287 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.01
• LOG S: -7.0
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 9