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

• ChemBase编号: 731058
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CCCN(C)C)(C)C
• Canonical SMILES: CN(CCCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C20H34N4O/c1-19(2,3)18-21-13-14-15(11-20(4,5)12-16(14)23-18)22-17(25)9-8-10-24(6)7/h13,15H,8-12H2,1-7H3,(H,22,25)
• InChIKey: XZUQSSVDEKPWCE-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-(dimethylamino)butanamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-4-(dimethylamino)butanamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-4-(dimethylamino)butanamide

理论计算性质

JChem

• Acid pKa: 15.537811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2973266
• LogD (pH = 7.4): 0.99291503
• Log P: 3.2270248
• 摩尔折射率: 102.6314 cm^3
• 极化性: 39.850853 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.95
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5