6-{4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 613944
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(c2ncc(C(=O)N)cc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)c1ccc(cn1)C(=O)N)c1cccnc1
• InChI: InChI=1S/C19H20N6O3/c20-16(26)12-3-4-15(22-10-12)25-8-5-13(6-9-25)19(14-2-1-7-21-11-14)17(27)23-18(28)24-19/h1-4,7,10-11,13H,5-6,8-9H2,(H2,20,26)(H2,23,24,27,28)
• InChIKey: PEFMMRKIXKUXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-{4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 6-[4-(2,5-dioxo-4-pyridin-3-ylimidazolidin-4-yl)piperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 9.752403
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.19878788
• LogD (pH = 7.4): -0.053537846
• Log P: -0.049553078
• 摩尔折射率: 101.2144 cm^3
• 极化性: 37.85988 Å^3
• 极化表面积: 130.31 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: 5
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.45
• 极化表面积: 130.31 Å^2
• 可自由旋转的化学键: 4