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

• ChemBase编号: 679561
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n1c(c(C(=O)NC(Cc2nccnc2)C)cnc1c1cnccc1)O
• Canonical SMILES: CC(NC(=O)c1cnc(nc1O)c1cccnc1)Cc1cnccn1
• InChI: InChI=1S/C17H16N6O2/c1-11(7-13-9-19-5-6-20-13)22-16(24)14-10-21-15(23-17(14)25)12-3-2-4-18-8-12/h2-6,8-11H,7H2,1H3,(H,22,24)(H,21,23,25)
• InChIKey: CKPAZOLXVBYODJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[1-(pyrazin-2-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[1-(pyrazin-2-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(1-methyl-2-pyrazin-2-ylethyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.751425
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1851848
• LogD (pH = 7.4): 1.1928807
• Log P: 1.1931713
• 摩尔折射率: 101.1408 cm^3
• 极化性: 34.709442 Å^3
• 极化表面积: 113.78 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: 7
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.04
• 极化表面积: 113.78 Å^2
• 可自由旋转的化学键: 5