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

• ChemBase编号: 431967
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CNC)(C)C
• Canonical SMILES: CNCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H28N4O/c1-16(2,3)15-19-9-11-12(20-14(22)10-18-6)7-17(4,5)8-13(11)21-15/h9,12,18H,7-8,10H2,1-6H3,(H,20,22)
• InChIKey: PPDYHZQKMQWKSY-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-(methylamino)acetamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-2-(methylamino)acetamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-(methylamino)acetamide

理论计算性质

JChem

• Acid pKa: 13.895677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68057775
• LogD (pH = 7.4): 0.93849593
• Log P: 2.3539891
• 摩尔折射率: 87.8823 cm^3
• 极化性: 34.323666 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 2.11
• LOG S: -3.22
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4