2,4-dimethyl-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 385644
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(c(nc(nc1)C)C)C(=O)NCCn1nc(cc1)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCCn1ccc(n1)C
• InChI: InChI=1S/C13H17N5O/c1-9-4-6-18(17-9)7-5-14-13(19)12-8-15-11(3)16-10(12)2/h4,6,8H,5,7H2,1-3H3,(H,14,19)
• InChIKey: NFGLSJAMSKLHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.588677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1055768
• LogD (pH = 7.4): 0.106875494
• Log P: 0.106892325
• 摩尔折射率: 83.4972 cm^3
• 极化性: 26.776289 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -3.89
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4