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

• ChemBase编号: 378172
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: c1(n(cnn1)CCC)CNc1ncnc(c1)OC
• Canonical SMILES: CCCn1cnnc1CNc1ncnc(c1)OC
• InChI: InChI=1S/C11H16N6O/c1-3-4-17-8-15-16-10(17)6-12-9-5-11(18-2)14-7-13-9/h5,7-8H,3-4,6H2,1-2H3,(H,12,13,14)
• InChIKey: XTMIPIUZICQNOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.119436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29325455
• LogD (pH = 7.4): 0.37434134
• Log P: 0.37548167
• 摩尔折射率: 71.2862 cm^3
• 极化性: 25.052778 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.51
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6