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

• ChemBase编号: 731674
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1([nH]nc(c1)CC)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H29N5O/c1-7-12-8-14(25-24-12)17(26)22-15-9-20(5,6)10-16-13(15)11-21-18(23-16)19(2,3)4/h8,11,15H,7,9-10H2,1-6H3,(H,22,26)(H,24,25)
• InChIKey: HNKNWHHTBRLMJO-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-ethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-5-ethyl-2H-pyrazole-3-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-ethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.805775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6331146
• LogD (pH = 7.4): 3.6320145
• Log P: 3.633676
• 摩尔折射率: 103.2018 cm^3
• 极化性: 38.913395 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: 2.21
• LOG S: -3.68
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4