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

• ChemBase编号: 748951
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: c1(ncnn1CC)C(Nc1cc(C2CC2)ncn1)C
• Canonical SMILES: CCn1ncnc1C(Nc1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C13H18N6/c1-3-19-13(16-8-17-19)9(2)18-12-6-11(10-4-5-10)14-7-15-12/h6-10H,3-5H2,1-2H3,(H,14,15,18)
• InChIKey: VXBMMAMZDAKOQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.330042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1573222
• LogD (pH = 7.4): 1.4862852
• Log P: 1.4926897
• 摩尔折射率: 86.4799 cm^3
• 极化性: 27.208372 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: 1.35
• LOG S: -1.96
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5