N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 484375
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H31N5O/c1-8-14-12(2)17(26-25-14)18(27)23-15-9-21(6,7)10-16-13(15)11-22-19(24-16)20(3,4)5/h11,15H,8-10H2,1-7H3,(H,23,27)(H,25,26)
• InChIKey: RQEJBQPVRSXFAU-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-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.785377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.132958
• LogD (pH = 7.4): 4.133459
• Log P: 4.133483
• 摩尔折射率: 108.243 cm^3
• 极化性: 40.67693 Å^3
• 极化表面积: 83.56 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: 2.67
• LOG S: -4.17
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4