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

• ChemBase编号: 662822
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H27N5O2/c1-11(26)13-7-14(25-24-13)17(27)22-15-8-20(5,6)9-16-12(15)10-21-18(23-16)19(2,3)4/h7,10,15H,8-9H2,1-6H3,(H,22,27)(H,24,25)
• InChIKey: BSFIJJYRJQFVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8587565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6402524
• LogD (pH = 7.4): 2.5171204
• Log P: 2.6425033
• 摩尔折射率: 104.0142 cm^3
• 极化性: 39.07486 Å^3
• 极化表面积: 100.63 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: 2
• Log P: 0.74
• LOG S: -2.53
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4