2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-[1-(2-methylpropyl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 583510
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n(ncc1)CC(C)C)NC(=O)Cn1ncc(c2nc(nc(c2)C)NC)c1
• Canonical SMILES: CNc1nc(C)cc(n1)c1cnn(c1)CC(=O)Nc1ccnn1CC(C)C
• InChI: InChI=1S/C18H24N8O/c1-12(2)9-26-16(5-6-20-26)24-17(27)11-25-10-14(8-21-25)15-7-13(3)22-18(19-4)23-15/h5-8,10,12H,9,11H2,1-4H3,(H,24,27)(H,19,22,23)
• InChIKey: MUMJLBLMGQKZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-[1-(2-methylpropyl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]pyrazol-1-yl}-N-[2-(2-methylpropyl)pyrazol-3-yl]acetamide
• 别名: N-(1-isobutyl-1H-pyrazol-5-yl)-2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.052312
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4532844
• LogD (pH = 7.4): 1.4671642
• Log P: 1.467345
• 摩尔折射率: 127.384 cm^3
• 极化性: 39.620754 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.9
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7