3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6,8-dimethyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 736676
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c12c(=O)n(cnc1c(cc(c2)C)C)Cc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)Cn1cnc2c(c1=O)cc(cc2C)C
• InChI: InChI=1S/C16H18N4O2/c1-10-4-11(2)15-14(5-10)16(21)20(9-17-15)7-12-6-13(8-22-3)19-18-12/h4-6,9H,7-8H2,1-3H3,(H,18,19)
• InChIKey: NSALJYFZZBSOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6,8-dimethylquinazolin-4-one
• 别名: 3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6,8-dimethylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.770646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8779107
• LogD (pH = 7.4): 1.8811083
• Log P: 1.8811675
• 摩尔折射率: 87.1009 cm^3
• 极化性: 31.137396 Å^3
• 极化表面积: 70.58 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: 1
• Log P: 1.16
• LOG S: -2.37
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4