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

• ChemBase编号: 835516
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: [nH]1c(nc(cc1=O)C)CCNc1nc(nc(c1)CCC)C
• Canonical SMILES: CCCc1cc(NCCc2nc(C)cc(=O)[nH]2)nc(n1)C
• InChI: InChI=1S/C15H21N5O/c1-4-5-12-9-14(19-11(3)18-12)16-7-6-13-17-10(2)8-15(21)20-13/h8-9H,4-7H2,1-3H3,(H,16,18,19)(H,17,20,21)
• InChIKey: OOKQVFKZGPLGIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.249099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44119206
• LogD (pH = 7.4): 1.725609
• Log P: 1.856001
• 摩尔折射率: 84.9825 cm^3
• 极化性: 30.749826 Å^3
• 极化表面积: 79.27 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.77
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6