N-[1-(furan-2-carbonyl)piperidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 484431
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)NC2CN(C(=O)c3occc3)CCC2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C17H20N4O3/c1-11-14(9-18-12(2)19-11)16(22)20-13-5-3-7-21(10-13)17(23)15-6-4-8-24-15/h4,6,8-9,13H,3,5,7,10H2,1-2H3,(H,20,22)
• InChIKey: NPWSSFURHBLWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-[1-(2-furoyl)piperidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.701402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3034055
• LogD (pH = 7.4): 0.3036605
• Log P: 0.30366397
• 摩尔折射率: 88.4762 cm^3
• 极化性: 32.754623 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.18
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3