N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 689395
• 分子式: C14H13N3O2
• 平均质量: 255.27192
• 单一同位素质量: 255.10077667
• SMILES: C(=O)(c1ncc(nc1)O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1ncc(nc1)O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C14H13N3O2/c18-13-8-15-12(7-16-13)14(19)17-11-5-9-3-1-2-4-10(9)6-11/h1-4,7-8,11H,5-6H2,(H,16,18)(H,17,19)
• InChIKey: BZKXDFAKXAMFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxypyrazine-2-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.709262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4017233
• LogD (pH = 7.4): 1.3996555
• Log P: 1.4017497
• 摩尔折射率: 69.9891 cm^3
• 极化性: 26.38646 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.23
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 2