N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 619762
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: [nH]1c(C(=O)NCc2nc3c(c(n2)C)CCCC3)cccc1=O
• Canonical SMILES: O=c1cccc([nH]1)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H18N4O2/c1-10-11-5-2-3-6-12(11)19-14(18-10)9-17-16(22)13-7-4-8-15(21)20-13/h4,7-8H,2-3,5-6,9H2,1H3,(H,17,22)(H,20,21)
• InChIKey: BQZDHBULWHSLIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.574751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9744815
• LogD (pH = 7.4): 0.9720056
• Log P: 0.97465193
• 摩尔折射率: 84.507 cm^3
• 极化性: 30.90143 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.93
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3