N,3-dimethyl-4-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 792762
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1ccc(n3nccc3)cc1)C)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C21H19N5O2/c1-24(13-15-4-7-17(8-5-15)26-11-3-10-23-26)20(27)16-6-9-18-19(12-16)22-14-25(2)21(18)28/h3-12,14H,13H2,1-2H3
• InChIKey: XILCMOOFUSGXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-4-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N,3-dimethyl-4-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}quinazoline-7-carboxamide
• 别名: N,3-dimethyl-4-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-3,4-dihydro-7-quinazolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.056303
• LogD (pH = 7.4): 2.056697
• Log P: 2.056702
• 摩尔折射率: 109.6422 cm^3
• 极化性: 40.00255 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.42
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4