N-[1-(pyrazin-2-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 779298
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1cnc(nc1)c1cccnc1)Cc1cnccn1
• InChI: InChI=1S/C17H16N6O/c1-12(7-15-11-19-5-6-20-15)23-17(24)14-9-21-16(22-10-14)13-3-2-4-18-8-13/h2-6,8-12H,7H2,1H3,(H,23,24)
• InChIKey: VDZWRUDTDVFBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrazin-2-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(pyrazin-2-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-methyl-2-(2-pyrazinyl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.205784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18792187
• LogD (pH = 7.4): 0.19614013
• Log P: 0.19624677
• 摩尔折射率: 98.8464 cm^3
• 极化性: 34.08424 Å^3
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.63
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 5