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

• ChemBase编号: 325036
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: c1(ncnn1C)C(C1CC1)Nc1ncnc(c1)CC
• Canonical SMILES: CCc1ncnc(c1)NC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C13H18N6/c1-3-10-6-11(15-7-14-10)18-12(9-4-5-9)13-16-8-17-19(13)2/h6-9,12H,3-5H2,1-2H3,(H,14,15,18)
• InChIKey: ZWIXIBNHMBPRMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.065706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0004832
• LogD (pH = 7.4): 1.4692364
• Log P: 1.4803907
• 摩尔折射率: 86.1524 cm^3
• 极化性: 27.209145 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 1.12
• LOG S: -2.04
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5