2-[({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)amino)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 430197
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(Cc1cc(Cn2nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C22H23N5O2/c1-26(15-21-24-19-7-4-3-6-18(19)22(28)25-21)13-16-8-9-20(29-2)17(12-16)14-27-11-5-10-23-27/h3-12H,13-15H2,1-2H3,(H,24,25,28)
• InChIKey: OPJYLLZHYYWRHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)amino)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[({[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}(methyl)amino)methyl]-3H-quinazolin-4-one
• 别名: 2-{[[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl](methyl)amino]methyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.657999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5953817
• LogD (pH = 7.4): 2.3541071
• Log P: 2.384074
• 摩尔折射率: 125.4107 cm^3
• 极化性: 42.30079 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.96
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7