N-[3-methyl-1-(pyridin-3-yl)butyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 387859
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(C(=O)NC(c2cnccc2)CC(C)C)c(=O)[nH]cnc1
• Canonical SMILES: CC(CC(c1cccnc1)NC(=O)c1cnc[nH]c1=O)C
• InChI: InChI=1S/C15H18N4O2/c1-10(2)6-13(11-4-3-5-16-7-11)19-15(21)12-8-17-9-18-14(12)20/h3-5,7-10,13H,6H2,1-2H3,(H,19,21)(H,17,18,20)
• InChIKey: ZVZKLBHPMDRNCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pyridin-3-yl)butyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[3-methyl-1-(pyridin-3-yl)butyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-(3-methyl-1-pyridin-3-ylbutyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.154305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55479413
• LogD (pH = 7.4): 0.6160142
• Log P: 0.62367976
• 摩尔折射率: 78.2005 cm^3
• 极化性: 30.029312 Å^3
• 极化表面积: 83.45 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: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -1.01
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5