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

• ChemBase编号: 644832
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)Cn1ncc(c2nc(nc(c2)C)NC)c1
• Canonical SMILES: CNc1nc(C)cc(n1)c1cnn(c1)CC(=O)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C19H24N8O/c1-13-9-16(24-19(20-2)23-13)14-10-22-26(11-14)12-18(28)25-17-7-8-21-27(17)15-5-3-4-6-15/h7-11,15H,3-6,12H2,1-2H3,(H,25,28)(H,20,23,24)
• InChIKey: RDUWRPVTUMXHNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2-cyclopentylpyrazol-3-yl)-2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]pyrazol-1-yl}acetamide
• 别名: N-(1-cyclopentyl-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: 13.030727
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5636878
• LogD (pH = 7.4): 1.5775628
• Log P: 1.5777436
• 摩尔折射率: 130.053 cm^3
• 极化性: 40.734947 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -4.0
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6