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

• ChemBase编号: 628159
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C22H33N5O/c1-13(2)8-14-9-16(27-26-14)19(28)24-17-10-22(6,7)11-18-15(17)12-23-20(25-18)21(3,4)5/h9,12-13,17H,8,10-11H2,1-7H3,(H,24,28)(H,26,27)
• InChIKey: RIYPXKSKBSCHJB-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-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-5-(2-methylpropyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.773993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3612967
• LogD (pH = 7.4): 4.3600593
• Log P: 4.361846
• 摩尔折射率: 112.3514 cm^3
• 极化性: 42.593826 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.63
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5