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

• ChemBase编号: 680767
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H31N5O/c1-12(2)14-8-15(26-25-14)18(27)23-16-9-21(6,7)10-17-13(16)11-22-19(24-17)20(3,4)5/h8,11-12,16H,9-10H2,1-7H3,(H,23,27)(H,25,26)
• InChIKey: WFOJGJGQWXBIAU-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-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-5-isopropyl-2H-pyrazole-3-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.743623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1698017
• LogD (pH = 7.4): 4.168422
• Log P: 4.1703377
• 摩尔折射率: 107.7763 cm^3
• 极化性: 40.753036 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: 2.55
• LOG S: -4.07
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4