N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-5-propylpyrimidin-4-amine

• ChemBase编号: 781328
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: n1c(c(cnc1C)CCC)NCCc1nc[nH]c1
• Canonical SMILES: CCCc1cnc(nc1NCCc1c[nH]cn1)C
• InChI: InChI=1S/C13H19N5/c1-3-4-11-7-16-10(2)18-13(11)15-6-5-12-8-14-9-17-12/h7-9H,3-6H2,1-2H3,(H,14,17)(H,15,16,18)
• InChIKey: VCDRSGPIGSRSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-5-propylpyrimidin-4-amine
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-5-propylpyrimidin-4-amine
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-5-propylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.448659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28932902
• LogD (pH = 7.4): 1.868172
• Log P: 1.9679382
• 摩尔折射率: 73.8418 cm^3
• 极化性: 26.901161 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -2.91
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6