N-methyl-4-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 501437
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1nc2ccccc2c(=O)[nH]1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H17N5O2/c1-24(13-14-7-9-15(10-8-14)25-12-4-11-21-25)20(27)18-22-17-6-3-2-5-16(17)19(26)23-18/h2-12H,13H2,1H3,(H,22,23,26)
• InChIKey: CXMGWUNISREYCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-methyl-4-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}-3H-quinazoline-2-carboxamide
• 别名: N-methyl-4-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-3,4-dihydro-2-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.763096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1815867
• LogD (pH = 7.4): 2.048317
• Log P: 2.1837358
• 摩尔折射率: 103.7747 cm^3
• 极化性: 38.37871 Å^3
• 极化表面积: 79.59 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: 1.38
• LOG S: -4.38
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4