N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 710843
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)Cn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C17H18N6O2/c1-18-17-19-7-12(8-20-17)9-22(2)15(24)10-23-11-21-14-6-4-3-5-13(14)16(23)25/h3-8,11H,9-10H2,1-2H3,(H,18,19,20)
• InChIKey: YDFBZMBVXTXUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.058617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.016538765
• LogD (pH = 7.4): 0.019302294
• Log P: 0.01933759
• 摩尔折射率: 96.913 cm^3
• 极化性: 34.376724 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.75
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5