N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 622622
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(C(=O)N[C@H](c2ncccc2C)C)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C19H23N5O2/c1-13-7-6-8-20-15(13)14(2)23-18(25)16-17(22-10-9-21-16)19(26)24-11-4-3-5-12-24/h6-10,14H,3-5,11-12H2,1-2H3,(H,23,25)/t14-/m0/s1
• InChIKey: JAXGPZCZHNIQAX-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.485131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.154791
• LogD (pH = 7.4): 1.2020627
• Log P: 1.2027347
• 摩尔折射率: 97.4577 cm^3
• 极化性: 36.86386 Å^3
• 极化表面积: 88.08 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: 1
• Log P: 0.41
• LOG S: -0.83
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4