N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 742221
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1[nH]c(cc1CNC(=O)c1cnc(nc1)c1cnccc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C16H16N6O2/c1-24-10-14-5-13(21-22-14)9-20-16(23)12-7-18-15(19-8-12)11-3-2-4-17-6-11/h2-8H,9-10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: RSWKCQADOGEUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.747429
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.048962545
• LogD (pH = 7.4): 0.05719583
• Log P: 0.057321154
• 摩尔折射率: 99.174 cm^3
• 极化性: 33.39101 Å^3
• 极化表面积: 105.68 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: 6
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.71
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 6