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

• ChemBase编号: 444591
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: c1(n(cnn1)C)C(Nc1nc(ncc1CC)C)C
• Canonical SMILES: CCc1cnc(nc1NC(c1nncn1C)C)C
• InChI: InChI=1S/C12H18N6/c1-5-10-6-13-9(3)16-11(10)15-8(2)12-17-14-7-18(12)4/h6-8H,5H2,1-4H3,(H,13,15,16)
• InChIKey: PZRTVEAPBSLEFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.848043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36687398
• LogD (pH = 7.4): 1.0214278
• Log P: 1.0425965
• 摩尔折射率: 73.9974 cm^3
• 极化性: 26.02911 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.35
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4