6-methoxy-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 819546
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: [nH]1c(nnc1CNc1ncnc(c1)OC)c1ccccc1
• Canonical SMILES: COc1ncnc(c1)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C14H14N6O/c1-21-13-7-11(16-9-17-13)15-8-12-18-14(20-19-12)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,15,16,17)(H,18,19,20)
• InChIKey: BCGOWGRCQVFRBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
• 别名: 6-methoxy-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Log P: 1.2972455
• 摩尔折射率: 92.2185 cm^3
• 极化性: 29.835184 Å^3
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.207049
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2134544
• LogD (pH = 7.4): 1.2884387

Provided by Chembridge

• Log P: 1.81
• LOG S: -2.81
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2