N4-[(2-aminopyridin-3-yl)methyl]-6-ethyl-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 506480
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: n1c(c(c(nc1N)CC)C)NCc1c(nccc1)N
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1cccnc1N
• InChI: InChI=1S/C13H18N6/c1-3-10-8(2)12(19-13(15)18-10)17-7-9-5-4-6-16-11(9)14/h4-6H,3,7H2,1-2H3,(H2,14,16)(H3,15,17,18,19)
• InChIKey: OKKRVRHMZFTWEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2-aminopyridin-3-yl)methyl]-6-ethyl-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(2-aminopyridin-3-yl)methyl]-6-ethyl-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(2-aminopyridin-3-yl)methyl]-6-ethyl-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.800716
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1259156
• LogD (pH = 7.4): 1.0618212
• Log P: 1.5844909
• 摩尔折射率: 79.6052 cm^3
• 极化性: 27.85948 Å^3
• 极化表面积: 102.74 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: 3
• 质子供体: 3
• Log P: 2.04
• LOG S: -1.97
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 4