N4-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase编号: 727860
• 分子式: C13H21N7
• 平均质量: 275.35274
• 单一同位素质量: 275.18584371
• SMILES: n1c(n(nc1C)CCCNc1nc(ncc1CC)N)C
• Canonical SMILES: CCc1cnc(nc1NCCCn1nc(nc1C)C)N
• InChI: InChI=1S/C13H21N7/c1-4-11-8-16-13(14)18-12(11)15-6-5-7-20-10(3)17-9(2)19-20/h8H,4-7H2,1-3H3,(H3,14,15,16,18)
• InChIKey: ASVSZDVLYAMNKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine
• 别名: N~4~-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.586084
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.018961541
• LogD (pH = 7.4): 1.0473891
• Log P: 1.2366946
• 摩尔折射率: 93.6152 cm^3
• 极化性: 28.92999 Å^3
• 极化表面积: 94.54 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.56
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6