5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 400531
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H21N5O2/c1-12-8-15(9-13(2)22-12)23-4-6-24(7-5-23)19(26)17-11-21-18(25)16(10-20)14(17)3/h8-9,11H,4-7H2,1-3H3,(H,21,25)
• InChIKey: SBFWQTRPLTXPQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.003154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9923666
• LogD (pH = 7.4): -2.1147285
• Log P: -2.0041614
• 摩尔折射率: 98.5704 cm^3
• 极化性: 36.536285 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: -0.06
• LOG S: -3.29
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2