2-(3-{3-[2-(dimethylamino)-6-methylpyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 530672
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(cc(n1)C)c1cc(c2nn(CC(=O)NC(C)C)cc2)ccc1)N(C)C
• Canonical SMILES: CC(NC(=O)Cn1ccc(n1)c1cccc(c1)c1cc(C)nc(n1)N(C)C)C
• InChI: InChI=1S/C21H26N6O/c1-14(2)22-20(28)13-27-10-9-18(25-27)16-7-6-8-17(12-16)19-11-15(3)23-21(24-19)26(4)5/h6-12,14H,13H2,1-5H3,(H,22,28)
• InChIKey: VWRSURYPKBPLMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[2-(dimethylamino)-6-methylpyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(3-{3-[2-(dimethylamino)-6-methylpyrimidin-4-yl]phenyl}pyrazol-1-yl)-N-isopropylacetamide
• 别名: 2-(3-{3-[2-(dimethylamino)-6-methyl-4-pyrimidinyl]phenyl}-1H-pyrazol-1-yl)-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.3679085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0880065
• LogD (pH = 7.4): 3.1294909
• Log P: 3.1300466
• 摩尔折射率: 122.0911 cm^3
• 极化性: 44.277264 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.82
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6