2-{4-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 789186
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCC(Cn2nnc(c2)C(C)(C)C)CC1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C21H26N6O2/c1-21(2,3)17-13-27(25-24-17)12-14-8-10-26(11-9-14)20(29)18-22-16-7-5-4-6-15(16)19(28)23-18/h4-7,13-14H,8-12H2,1-3H3,(H,22,23,28)
• InChIKey: GDPPHDWBCXRAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{4-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-3H-quinazolin-4-one
• 别名: 2-({4-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.7647266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6197193
• LogD (pH = 7.4): 2.4868047
• Log P: 2.6218183
• 摩尔折射率: 122.6937 cm^3
• 极化性: 41.11318 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.66
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4