N4-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 411602
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c1(nc(nc(c1C)C)N)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(N)nc(c1C)C
• InChI: InChI=1S/C13H20N6O/c1-8-9(2)16-13(14)18-12(8)17-10(7-20-4)11-5-6-15-19(11)3/h5-6,10H,7H2,1-4H3,(H3,14,16,17,18)
• InChIKey: SRRMJLJIOLXCLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.658834
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0905274
• LogD (pH = 7.4): 0.15574953
• Log P: 0.6967486
• 摩尔折射率: 91.6159 cm^3
• 极化性: 28.745705 Å^3
• 极化表面积: 90.88 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: 2
• Log P: 0.77
• LOG S: -2.76
• 极化表面积: 90.88 Å^2
• 可自由旋转的化学键: 5