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

• ChemBase编号: 742576
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: [nH]1c(nc(cc1=O)C)NCCNc1nccnc1C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1nccnc1C
• InChI: InChI=1S/C12H16N6O/c1-8-7-10(19)18-12(17-8)16-6-5-15-11-9(2)13-3-4-14-11/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H2,16,17,18,19)
• InChIKey: ZAXKIQOIEYXEEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.102042
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.78007704
• LogD (pH = 7.4): -0.7489475
• Log P: -0.7407989
• 摩尔折射率: 73.6162 cm^3
• 极化性: 26.47007 Å^3
• 极化表面积: 91.3 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: 3
• Log P: 0.71
• LOG S: -1.71
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5