N-(2-methoxyethyl)-3-(piperidine-1-carbonyl)-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 745206
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(c(C(=O)N(Cc2sccc2)CCOC)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: COCCN(C(=O)c1nccnc1C(=O)N1CCCCC1)Cc1cccs1
• InChI: InChI=1S/C19H24N4O3S/c1-26-12-11-23(14-15-6-5-13-27-15)19(25)17-16(20-7-8-21-17)18(24)22-9-3-2-4-10-22/h5-8,13H,2-4,9-12,14H2,1H3
• InChIKey: AEAUQPZXVPGHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(piperidine-1-carbonyl)-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(piperidine-1-carbonyl)-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
• 别名: N-(2-methoxyethyl)-3-(piperidin-1-ylcarbonyl)-N-(2-thienylmethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3463316
• LogD (pH = 7.4): 1.3463316
• Log P: 1.3463316
• 摩尔折射率: 103.4318 cm^3
• 极化性: 39.07337 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.51
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7