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

• ChemBase编号: 723957
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: [nH]1c(=O)cc(nc1CNc1nc(nc(c1)CCC)C)C
• Canonical SMILES: CCCc1cc(NCc2nc(C)cc(=O)[nH]2)nc(n1)C
• InChI: InChI=1S/C14H19N5O/c1-4-5-11-7-12(18-10(3)17-11)15-8-13-16-9(2)6-14(20)19-13/h6-7H,4-5,8H2,1-3H3,(H,15,17,18)(H,16,19,20)
• InChIKey: XFOFBFXXPMTKAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30330086
• LogD (pH = 7.4): 1.5471195
• Log P: 1.6652207
• 摩尔折射率: 80.2831 cm^3
• 极化性: 28.91218 Å^3
• 极化表面积: 79.27 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: 1.07
• LOG S: -2.11
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5