2-ethyl-N-[1-(4-methylpyridin-2-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 795289
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C(=O)(c1cnc(nc1)CC)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C16H20N4O/c1-4-13(14-8-11(3)6-7-17-14)20-16(21)12-9-18-15(5-2)19-10-12/h6-10,13H,4-5H2,1-3H3,(H,20,21)
• InChIKey: WBRBTEWRDMFENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[1-(4-methylpyridin-2-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[1-(4-methylpyridin-2-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[1-(4-methyl-2-pyridinyl)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 81.9413 cm^3
• 极化性: 30.961695 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.156512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.308037
• LogD (pH = 7.4): 2.3845727
• Log P: 2.3856483

Provided by Chembridge

• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.34