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

• ChemBase编号: 491460
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CN)(C)C
• Canonical SMILES: NCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H26N4O/c1-15(2,3)14-18-9-10-11(19-13(21)8-17)6-16(4,5)7-12(10)20-14/h9,11H,6-8,17H2,1-5H3,(H,19,21)
• InChIKey: FHUQTVLDWYFSHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.848885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.575413
• LogD (pH = 7.4): 1.1519796
• Log P: 1.9620881
• 摩尔折射率: 83.1077 cm^3
• 极化性: 32.48221 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.92
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3