2-[({[2-(benzylamino)pyrimidin-5-yl]methyl}(methyl)amino)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 858628
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(Cc1cnc(nc1)NCc1ccccc1)C
• Canonical SMILES: CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-28(15-20-26-19-10-6-5-9-18(19)21(29)27-20)14-17-12-24-22(25-13-17)23-11-16-7-3-2-4-8-16/h2-10,12-13H,11,14-15H2,1H3,(H,23,24,25)(H,26,27,29)
• InChIKey: OQAVJERMINCMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[2-(benzylamino)pyrimidin-5-yl]methyl}(methyl)amino)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[({[2-(benzylamino)pyrimidin-5-yl]methyl}(methyl)amino)methyl]-3H-quinazolin-4-one
• 别名: 2-{[{[2-(benzylamino)-5-pyrimidinyl]methyl}(methyl)amino]methyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.657223
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0579505
• LogD (pH = 7.4): 2.3347936
• Log P: 2.341939
• 摩尔折射率: 116.8482 cm^3
• 极化性: 42.404984 Å^3
• 极化表面积: 82.51 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: 2
• Log P: 2.55
• LOG S: -4.19
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7