6-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 396756
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: N1(c2ncc(C(=O)N)cc2)CCN(Cc2cnc(nc2)c2occc2)CC1
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H20N6O2/c20-18(26)15-3-4-17(21-12-15)25-7-5-24(6-8-25)13-14-10-22-19(23-11-14)16-2-1-9-27-16/h1-4,9-12H,5-8,13H2,(H2,20,26)
• InChIKey: QOHADZACGJAHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 6-(4-{[2-(2-furyl)pyrimidin-5-yl]methyl}piperazin-1-yl)nicotinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.32
• 极化表面积: 101.38 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.15203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.017333591
• LogD (pH = 7.4): 1.274093
• Log P: 1.3795259
• 摩尔折射率: 112.8506 cm^3
• 极化性: 38.375195 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5