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

• ChemBase编号: 785453
• 分子式: C22H27N5O3S
• 平均质量: 441.54648
• 单一同位素质量: 441.18346075
• SMILES: n1(c(c(C(=O)NC2CC(OCC2)(C)C)cn1)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H27N5O3S/c1-14-11-23-21(26-19(14)18-6-5-9-31-18)27-17(13-29-4)16(12-24-27)20(28)25-15-7-8-30-22(2,3)10-15/h5-6,9,11-12,15H,7-8,10,13H2,1-4H3,(H,25,28)
• InChIKey: AYQZMVRBGQWHAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.148094
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6664155
• LogD (pH = 7.4): 2.6664164
• Log P: 2.6664171
• 摩尔折射率: 120.6775 cm^3
• 极化性: 46.41719 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.91
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5