2-methyl-6-{2-[(2-phenylquinazolin-4-yl)amino]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 352618
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1c(nc2c(c1NCCc1nc([nH]c(=O)c1)C)cccc2)c1ccccc1
• Canonical SMILES: O=c1cc(CCNc2nc(nc3c2cccc3)c2ccccc2)nc([nH]1)C
• InChI: InChI=1S/C21H19N5O/c1-14-23-16(13-19(27)24-14)11-12-22-21-17-9-5-6-10-18(17)25-20(26-21)15-7-3-2-4-8-15/h2-10,13H,11-12H2,1H3,(H,22,25,26)(H,23,24,27)
• InChIKey: PKSKKCVECFJFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[(2-phenylquinazolin-4-yl)amino]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-{2-[(2-phenylquinazolin-4-yl)amino]ethyl}-3H-pyrimidin-4-one
• 别名: 2-methyl-6-{2-[(2-phenylquinazolin-4-yl)amino]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.288259
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3271172
• LogD (pH = 7.4): 3.4533238
• Log P: 3.4603817
• 摩尔折射率: 118.0355 cm^3
• 极化性: 41.349506 Å^3
• 极化表面积: 79.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.49
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5