2-[4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 336564
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C18H19N5O2/c1-12-10-13(2)21-17(24)15(12)18(25)23-8-6-22(7-9-23)16-14(11-19)4-3-5-20-16/h3-5,10H,6-9H2,1-2H3,(H,21,24)
• InChIKey: ZPMPEBVNLZHABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{4-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-piperazinyl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 11.0339365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6601902
• LogD (pH = 7.4): 0.66096914
• Log P: 0.6610696
• 摩尔折射率: 96.2631 cm^3
• 极化性: 34.999687 Å^3
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.21
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2