5-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrazine-2-carboxamide

• ChemBase编号: 829538
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)c1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-13-10-22-18(12-21-13)20(26)25-17-9-5-8-16-15(17)11-23-19(24-16)14-6-3-2-4-7-14/h2-4,6-7,10-12,17H,5,8-9H2,1H3,(H,25,26)
• InChIKey: LYSMYAUMWXESMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrazine-2-carboxamide
• 别名: 5-methyl-N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.865002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1199667
• LogD (pH = 7.4): 2.1201942
• Log P: 2.1201973
• 摩尔折射率: 108.3848 cm^3
• 极化性: 37.77492 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.23
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 3