N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 589881
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CCn1c(ncc1)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)CCn1ccnc1C
• InChI: InChI=1S/C21H31N5O/c1-14-22-8-10-26(14)9-7-18(27)24-16-11-21(5,6)12-17-15(16)13-23-19(25-17)20(2,3)4/h8,10,13,16H,7,9,11-12H2,1-6H3,(H,24,27)
• InChIKey: GYWSTYHSAOVYRL-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)-3-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-3-(2-methylimidazol-1-yl)propanamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-3-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.250073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9323927
• LogD (pH = 7.4): 2.7839618
• Log P: 3.034249
• 摩尔折射率: 106.2385 cm^3
• 极化性: 40.970596 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.69
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5