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

• ChemBase编号: 712166
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: n1c(nccc1NCC)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCNc1ccnc(n1)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C13H18N6O/c1-3-14-10-4-6-15-13(19-10)16-7-5-11-17-9(2)8-12(20)18-11/h4,6,8H,3,5,7H2,1-2H3,(H,17,18,20)(H2,14,15,16,19)
• InChIKey: PMQXQRQMKTXPCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.2512455
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0353333
• LogD (pH = 7.4): 0.034458376
• Log P: 0.25667372
• 摩尔折射率: 81.4271 cm^3
• 极化性: 28.379524 Å^3

Provided by Chembridge

• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.06