5-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 537043
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNc1c(c(ncn1)C)C
• Canonical SMILES: Cc1ncnc(c1C)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C14H15N5O/c1-8-9(2)16-7-17-13(8)15-6-10-3-4-11-12(5-10)19-14(20)18-11/h3-5,7H,6H2,1-2H3,(H,15,16,17)(H2,18,19,20)
• InChIKey: RHWZRFUBTDZFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}-1,3-dihydro-1,3-benzodiazol-2-one
• 别名: 5-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.705027
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1327633
• LogD (pH = 7.4): 1.6453673
• Log P: 1.6583993
• 摩尔折射率: 81.4117 cm^3
• 极化性: 28.078316 Å^3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.75
• LOG S: -1.7
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3