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

• ChemBase编号: 619564
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: n1c(c2c(nc1CNC(=O)c1nccnc1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(c1cnccn1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C23H22N6O/c30-23(20-15-24-13-14-25-20)27-16-21-28-19-11-5-4-10-18(19)22(29-21)26-12-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11,13-15H,6,9,12,16H2,(H,27,30)(H,26,28,29)
• InChIKey: MSHRIIZCSQHHRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.254519
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1517742
• LogD (pH = 7.4): 3.1629899
• Log P: 3.1631353
• 摩尔折射率: 116.689 cm^3
• 极化性: 44.717793 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 2
• Log P: 3.86
• LOG S: -6.2
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 8