N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 823902
• 分子式: C20H19N5O4
• 平均质量: 393.39596
• 单一同位素质量: 393.14370411
• SMILES: n1c(c(C(=O)NC2CCN(C(=O)c3occc3)CC2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NC1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H19N5O4/c26-18(14-12-22-17(24-19(14)27)15-4-1-2-8-21-15)23-13-6-9-25(10-7-13)20(28)16-5-3-11-29-16/h1-5,8,11-13H,6-7,9-10H2,(H,23,26)(H,22,24,27)
• InChIKey: UJCHOJAHGMORNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(2-furoyl)piperidin-4-yl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.622007
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6940223
• LogD (pH = 7.4): 1.6938047
• Log P: 1.694058
• 摩尔折射率: 114.6577 cm^3
• 极化性: 39.21844 Å^3
• 极化表面积: 121.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.84
• 极化表面积: 121.45 Å^2
• 可自由旋转的化学键: 4