N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 339661
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(C(=O)N(Cc2cn(nc2)CC)CC)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H20N6O2/c1-3-23(11-13-8-21-24(4-2)12-13)18(26)15-10-20-16(22-17(15)25)14-6-5-7-19-9-14/h5-10,12H,3-4,11H2,1-2H3,(H,20,22,25)
• InChIKey: NLFKDOPUENOQBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.738941
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.170151
• LogD (pH = 7.4): 2.1779048
• Log P: 2.1782022
• 摩尔折射率: 120.1559 cm^3
• 极化性: 36.906754 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.29
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6