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

• ChemBase编号: 786362
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: n1nc([nH]c1CNc1nc(nc(c1)CCC)C)C
• Canonical SMILES: CCCc1cc(NCc2nnc([nH]2)C)nc(n1)C
• InChI: InChI=1S/C12H18N6/c1-4-5-10-6-11(15-8(2)14-10)13-7-12-16-9(3)17-18-12/h6H,4-5,7H2,1-3H3,(H,13,14,15)(H,16,17,18)
• InChIKey: GBXXMLNRQUJVCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.344036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4782439
• LogD (pH = 7.4): 0.7484593
• Log P: 0.87027097
• 摩尔折射率: 73.2247 cm^3
• 极化性: 26.031052 Å^3
• 极化表面积: 79.38 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: 1.08
• LOG S: -1.92
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5