3-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}-N,N-dimethylbenzamide

• ChemBase编号: 513017
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12cc(c3cc(C(=O)N(C)C)ccc3)ccc2ncnc1NCCO
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)c1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C19H20N4O2/c1-23(2)19(25)15-5-3-4-13(10-15)14-6-7-17-16(11-14)18(20-8-9-24)22-12-21-17/h3-7,10-12,24H,8-9H2,1-2H3,(H,20,21,22)
• InChIKey: CVPFDACREBLDIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}-N,N-dimethylbenzamide
• 别名: 3-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.585434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6717126
• LogD (pH = 7.4): 1.7463713
• Log P: 1.747414
• 摩尔折射率: 99.6081 cm^3
• 极化性: 38.972424 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.47
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5