N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 562825
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CCCn1ncnc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)CCCn1cncn1
• InChI: InChI=1S/C20H30N6O/c1-19(2,3)18-22-11-14-15(9-20(4,5)10-16(14)25-18)24-17(27)7-6-8-26-13-21-12-23-26/h11-13,15H,6-10H2,1-5H3,(H,24,27)
• InChIKey: CSMAAHHANVVECW-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)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.056848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6070712
• LogD (pH = 7.4): 2.6077197
• Log P: 2.6077278
• 摩尔折射率: 116.7788 cm^3
• 极化性: 40.16761 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.05
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6