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

• ChemBase编号: 415528
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H31N5O/c1-7-8-13-9-15(26-25-13)18(27)23-16-10-21(5,6)11-17-14(16)12-22-19(24-17)20(2,3)4/h9,12,16H,7-8,10-11H2,1-6H3,(H,23,27)(H,25,26)
• InChIKey: VCADTGFOXGCKBV-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-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.789875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0533605
• LogD (pH = 7.4): 4.052192
• Log P: 4.0539155
• 摩尔折射率: 107.8028 cm^3
• 极化性: 40.75334 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: 2.74
• LOG S: -4.23
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5