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

• ChemBase编号: 641928
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(nc(c2cn(nc2)CC(=O)Nc2n(ncc2)C)cc(n1)C)N1CCCC1
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ncc(c1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C18H22N8O/c1-13-9-15(22-18(21-13)25-7-3-4-8-25)14-10-20-26(11-14)12-17(27)23-16-5-6-19-24(16)2/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,23,27)
• InChIKey: JZZAKRWERUPXJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.077239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2557105
• LogD (pH = 7.4): 1.2639974
• Log P: 1.264105
• 摩尔折射率: 125.4156 cm^3
• 极化性: 38.89603 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.26
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5