N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-(pyridin-2-yl)acetamide

• ChemBase编号: 467515
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)Cc1ncccc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)Cc1ccccn1
• InChI: InChI=1S/C21H28N4O/c1-20(2,3)19-23-13-15-16(11-21(4,5)12-17(15)25-19)24-18(26)10-14-8-6-7-9-22-14/h6-9,13,16H,10-12H2,1-5H3,(H,24,26)
• InChIKey: NLBFKISCPOUHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-2-(pyridin-2-yl)acetamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-2-(2-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.993313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8032258
• LogD (pH = 7.4): 3.8306828
• Log P: 3.8310447
• 摩尔折射率: 101.941 cm^3
• 极化性: 39.650486 Å^3
• 极化表面积: 67.77 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: 2.6
• LOG S: -5.51
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4