5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 575466
• 分子式: C21H20N6O2S
• 平均质量: 420.4875
• 单一同位素质量: 420.13684491
• SMILES: n1(c(c(cn1)C(=O)NCc1cnccc1)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H20N6O2S/c1-14-9-24-21(26-19(14)18-6-4-8-30-18)27-17(13-29-2)16(12-25-27)20(28)23-11-15-5-3-7-22-10-15/h3-10,12H,11,13H2,1-2H3,(H,23,28)
• InChIKey: JUXDLIYLTOSQLJ-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-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-N-(3-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.947379
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4423501
• LogD (pH = 7.4): 2.5138652
• Log P: 2.51488
• 摩尔折射率: 115.6007 cm^3
• 极化性: 44.087128 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: 1.67
• LOG S: -5.42
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6