N-[(2-ethoxypyridin-3-yl)methyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 668777
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c(C(=O)NCc2c(nccc2)OCC)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C19H23N5O3/c1-2-27-18-14(7-6-8-22-18)13-23-17(25)15-16(21-10-9-20-15)19(26)24-11-4-3-5-12-24/h6-10H,2-5,11-13H2,1H3,(H,23,25)
• InChIKey: PLBJCVPNPNOXDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.352256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8320598
• LogD (pH = 7.4): 0.8326208
• Log P: 0.83267146
• 摩尔折射率: 99.9701 cm^3
• 极化性: 37.646458 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.52
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 6