2,6-dimethyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}pyrimidine-4-carboxamide

• ChemBase编号: 661661
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1nc(nc(c1)C)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C18H20N6O/c1-11-9-16(23-14(4)21-11)18(25)22-12(2)15-10-20-24(13(15)3)17-7-5-6-8-19-17/h5-10,12H,1-4H3,(H,22,25)
• InChIKey: GHGXDJZHWRNIRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.101965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.835355
• LogD (pH = 7.4): 1.8355913
• Log P: 1.8355944
• 摩尔折射率: 96.2407 cm^3
• 极化性: 35.46519 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.37
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4