3-methyl-2-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)butan-1-ol

• ChemBase编号: 774027
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(ncc(c1)c1nc(NC(C(C)C)CO)ncc1)c1c(C)cccc1
• Canonical SMILES: OCC(C(C)C)Nc1nccc(n1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C19H23N5O/c1-13(2)17(12-25)23-19-20-9-8-16(22-19)15-10-21-24(11-15)18-7-5-4-6-14(18)3/h4-11,13,17,25H,12H2,1-3H3,(H,20,22,23)
• InChIKey: GWTXCZUERQQZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)butan-1-ol
• IUPAC传统名: 3-methyl-2-({4-[1-(2-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl}amino)butan-1-ol
• 别名: 3-methyl-2-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)butan-1-ol

理论计算性质

JChem

• Acid pKa: 14.033685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.445555
• LogD (pH = 7.4): 3.4475577
• Log P: 3.4475834
• 摩尔折射率: 100.7359 cm^3
• 极化性: 39.330585 Å^3
• 极化表面积: 75.86 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: 3.83
• LOG S: -4.93
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6