2-(4-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-1H-pyrazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide

• ChemBase编号: 366356
• 分子式: C20H22N8O
• 平均质量: 390.44168
• 单一同位素质量: 390.19165736
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c2nc(N(CC)C)ccn2)c1
• Canonical SMILES: CCN(c1ccnc(n1)c1cnn(c1)CC(=O)Nc1nn(c2c1cccc2)C)C
• InChI: InChI=1S/C20H22N8O/c1-4-26(2)17-9-10-21-19(23-17)14-11-22-28(12-14)13-18(29)24-20-15-7-5-6-8-16(15)27(3)25-20/h5-12H,4,13H2,1-3H3,(H,24,25,29)
• InChIKey: IQKPDNDNYLJXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-1H-pyrazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide
• IUPAC传统名: 2-(4-{4-[ethyl(methyl)amino]pyrimidin-2-yl}pyrazol-1-yl)-N-(1-methylindazol-3-yl)acetamide
• 别名: 2-(4-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-1H-pyrazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.12893
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.92744
• LogD (pH = 7.4): 2.9970431
• Log P: 2.9980881
• 摩尔折射率: 146.434 cm^3
• 极化性: 42.84151 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: 2.4
• LOG S: -4.1
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6