N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 847317
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c1(c2n(nc1)cccc2)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cnn2c1cccc2)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H15N5O2/c1-22(18(25)13-10-19-23-9-5-4-8-15(13)23)11-16-20-14-7-3-2-6-12(14)17(24)21-16/h2-10H,11H2,1H3,(H,20,21,24)
• InChIKey: HYLASDQDKUKKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.648693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2755791
• LogD (pH = 7.4): 1.2738194
• Log P: 1.275945
• 摩尔折射率: 105.6805 cm^3
• 极化性: 34.72769 Å^3
• 极化表面积: 79.07 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: 1
• Log P: 0.52
• LOG S: -2.08
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3