5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 780388
• 分子式: C22H22N6O2S
• 平均质量: 434.51408
• 单一同位素质量: 434.15249497
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(ccc1)C)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C22H22N6O2S/c1-14-10-24-22(27-20(14)19-8-5-9-31-19)28-18(13-30-3)17(12-25-28)21(29)23-11-16-7-4-6-15(2)26-16/h4-10,12H,11,13H2,1-3H3,(H,23,29)
• InChIKey: IJASKVCEJRBYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[(6-methylpyridin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-N-[(6-methyl-2-pyridinyl)methyl]-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.890124
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.641373
• LogD (pH = 7.4): 2.7265167
• Log P: 2.7277222
• 摩尔折射率: 119.67 cm^3
• 极化性: 45.851147 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.17
• LOG S: -6.23
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6