1-{2-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 789826
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nc(nc(c1CC)C)N
• Canonical SMILES: CCc1c(NCCn2c(C)cc(nc2=O)C)nc(nc1C)N
• InChI: InChI=1S/C15H22N6O/c1-5-12-11(4)19-14(16)20-13(12)17-6-7-21-10(3)8-9(2)18-15(21)22/h8H,5-7H2,1-4H3,(H3,16,17,19,20)
• InChIKey: KHRUZADPXQRITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]ethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 17.765356
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8799525
• LogD (pH = 7.4): 0.34717977
• Log P: 0.9200839
• 摩尔折射率: 90.4118 cm^3
• 极化性: 31.899103 Å^3
• 极化表面积: 96.5 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: 1.47
• LOG S: -3.12
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5