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

• ChemBase编号: 571686
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(cc(nc1N)N(Cc1cn(nc1)c1ccccc1)C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H23N7O/c1-24(13-15-12-21-26(14-15)16-5-3-2-4-6-16)17-11-18(23-19(20)22-17)25-7-9-27-10-8-25/h2-6,11-12,14H,7-10,13H2,1H3,(H2,20,22,23)
• InChIKey: AMFRARNVZNBTQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.021608
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.647009
• LogD (pH = 7.4): 2.797388
• Log P: 2.8963895
• 摩尔折射率: 108.9017 cm^3
• 极化性: 39.62898 Å^3
• 极化表面积: 85.33 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: 2.53
• LOG S: -4.03
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 5