N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 704320
• 分子式: C20H21N7O2
• 平均质量: 391.42644
• 单一同位素质量: 391.17567295
• SMILES: c1(c(C(=O)NCc2c(n3cncc3)nccc2)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H21N7O2/c28-19(25-13-15-5-4-6-24-18(15)27-12-9-21-14-27)16-17(23-8-7-22-16)20(29)26-10-2-1-3-11-26/h4-9,12,14H,1-3,10-11,13H2,(H,25,28)
• InChIKey: HPXWEIIFNABSAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.40082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.054320294
• LogD (pH = 7.4): 0.3727905
• Log P: 0.39669925
• 摩尔折射率: 116.7067 cm^3
• 极化性: 39.698624 Å^3
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.83
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 5