1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 464745
• 分子式: C24H32N6O3
• 平均质量: 452.54928
• 单一同位素质量: 452.25358891
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)C)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)NCC(CN(C)C)(C)C)OC
• InChI: InChI=1S/C24H32N6O3/c1-16-19(22(31)26-14-24(2,3)15-29(4)5)13-27-30(16)23-25-11-10-20(28-23)18-12-17(32-6)8-9-21(18)33-7/h8-13H,14-15H2,1-7H3,(H,26,31)
• InChIKey: QAASMIPNAPRHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methylpyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.583091
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.47473684
• LogD (pH = 7.4): 0.94284374
• Log P: 2.8562303
• 摩尔折射率: 129.4892 cm^3
• 极化性: 49.96374 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.05
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6