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

• ChemBase编号: 732760
• 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(c1)c1cc(ncn1)N(C)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)Cn1ncc(c1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C19H24N8O/c1-25(2)18-9-16(20-13-21-18)14-10-23-26(11-14)12-19(28)24-17-7-8-22-27(17)15-5-3-4-6-15/h7-11,13,15H,3-6,12H2,1-2H3,(H,24,28)
• InChIKey: LRAYVZBAMZHLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-2-{4-[6-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2-cyclopentylpyrazol-3-yl)-2-{4-[6-(dimethylamino)pyrimidin-4-yl]pyrazol-1-yl}acetamide
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-2-{4-[6-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.030842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9818313
• LogD (pH = 7.4): 1.9971113
• Log P: 1.9973108
• 摩尔折射率: 130.0638 cm^3
• 极化性: 40.808266 Å^3
• 极化表面积: 93.76 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: 1
• Log P: 1.96
• LOG S: -3.65
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6