6-methoxy-N4-methyl-N4-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 544040
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(cc(nc1N)OC)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: COc1cc(nc(n1)N)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C16H18N6O/c1-21(14-8-15(23-2)20-16(17)19-14)10-12-9-18-22(11-12)13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H2,17,19,20)
• InChIKey: JOKMILSXVSJWIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N4-methyl-N4-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methoxy-N4-methyl-N4-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• 别名: 6-methoxy-N~4~-methyl-N~4~-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 16.353708
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5342388
• LogD (pH = 7.4): 2.7313256
• Log P: 2.8491747
• 摩尔折射率: 91.8618 cm^3
• 极化性: 33.6833 Å^3
• 极化表面积: 82.09 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: 1
• Log P: 3.29
• LOG S: -4.27
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 5