2,6-dimethoxy-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 680013
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: n1c(nc(cc1OC)C(=O)NCCc1cn(nc1)C)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)NCCc1cnn(c1)C
• InChI: InChI=1S/C13H17N5O3/c1-18-8-9(7-15-18)4-5-14-12(19)10-6-11(20-2)17-13(16-10)21-3/h6-8H,4-5H2,1-3H3,(H,14,19)
• InChIKey: UIWGTECWUDYMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethoxy-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.2841425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.90869546
• LogD (pH = 7.4): 0.9087958
• Log P: 0.90879756
• 摩尔折射率: 87.7823 cm^3
• 极化性: 28.368534 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: 1.17
• LOG S: -3.48
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4