2-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 521386
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(nc(c(c1NCc1[nH]c(=O)c2c(n1)cccc2)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCc1nc2ccccc2c(=O)[nH]1)N(C)C
• InChI: InChI=1S/C17H20N6O/c1-10-11(2)19-17(23(3)4)22-15(10)18-9-14-20-13-8-6-5-7-12(13)16(24)21-14/h5-8H,9H2,1-4H3,(H,18,19,22)(H,20,21,24)
• InChIKey: XBHTZDQDVSPTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-3H-quinazolin-4-one
• 别名: 2-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.657286
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.339976
• LogD (pH = 7.4): 1.6588808
• Log P: 2.0233622
• 摩尔折射率: 98.0677 cm^3
• 极化性: 34.12499 Å^3
• 极化表面积: 82.51 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: 2
• Log P: 1.96
• LOG S: -3.24
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4