N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 488488
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)c1nccnc1
• Canonical SMILES: O=C(c1nccnc1)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C16H18N4O2/c21-16(15-10-17-7-8-19-15)20(12-14-5-3-9-22-14)11-13-4-1-2-6-18-13/h1-2,4,6-8,10,14H,3,5,9,11-12H2
• InChIKey: VCBTXILMAVDIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrazine-2-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21093406
• LogD (pH = 7.4): 0.22837798
• Log P: 0.22860532
• 摩尔折射率: 80.4322 cm^3
• 极化性: 31.099283 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -1.36
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5