2-methoxy-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyridine-3-carboxamide

• ChemBase编号: 534333
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C(=O)(c1c(nccc1)OC)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: COc1ncccc1C(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-27-21-15(9-6-12-22-21)20(26)25-18-11-5-10-17-16(18)13-23-19(24-17)14-7-3-2-4-8-14/h2-4,6-9,12-13,18H,5,10-11H2,1H3,(H,25,26)
• InChIKey: DYSPRUCROBFESV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyridine-3-carboxamide
• 别名: 2-methoxy-N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.102583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1961198
• LogD (pH = 7.4): 3.19641
• Log P: 3.1964145
• 摩尔折射率: 113.0989 cm^3
• 极化性: 39.420753 Å^3
• 极化表面积: 77.0 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: 3.43
• LOG S: -5.49
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 3