N-({4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]phenyl}methyl)acetamide

• ChemBase编号: 749034
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12c(N3CCN(CC3)C)ncnc2ccc(c1)c1ccc(CNC(=O)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1cc(cc2)c1ccc(cc1)CNC(=O)C
• InChI: InChI=1S/C22H25N5O/c1-16(28)23-14-17-3-5-18(6-4-17)19-7-8-21-20(13-19)22(25-15-24-21)27-11-9-26(2)10-12-27/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,28)
• InChIKey: UNPRPQBGDQLKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]phenyl}methyl)acetamide
• IUPAC传统名: N-({4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]phenyl}methyl)acetamide
• 别名: N-{4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.560243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.452075
• LogD (pH = 7.4): 2.1576438
• Log P: 2.5665238
• 摩尔折射率: 112.6461 cm^3
• 极化性: 44.93316 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.26
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4