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

• ChemBase编号: 372267
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nc(cc(n1)CC)NCCc1[nH]c(=O)cc(n1)C)N1CCOCC1
• Canonical SMILES: CCc1cc(NCCc2nc(C)cc(=O)[nH]2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H24N6O2/c1-3-13-11-15(22-17(20-13)23-6-8-25-9-7-23)18-5-4-14-19-12(2)10-16(24)21-14/h10-11H,3-9H2,1-2H3,(H,18,20,22)(H,19,21,24)
• InChIKey: POKWLZWQLCUOBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2556305
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.54400593
• LogD (pH = 7.4): 0.7690674
• Log P: 0.99794984
• 摩尔折射率: 99.2062 cm^3
• 极化性: 35.64205 Å^3
• 极化表面积: 91.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.78
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 6