N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 511937
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(C(=O)NCC2CN(Cc3c(F)cccc3)CC2)ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H19FN4O2/c18-14-4-2-1-3-13(14)11-22-6-5-12(10-22)7-21-17(24)15-8-20-16(23)9-19-15/h1-4,8-9,12H,5-7,10-11H2,(H,20,23)(H,21,24)
• InChIKey: YJKSNFSSDHXBCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-5-hydroxypyrazine-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.722658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.30268
• LogD (pH = 7.4): 0.46643627
• Log P: 1.1149715
• 摩尔折射率: 88.04 cm^3
• 极化性: 33.130634 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 0.97
• LOG S: -2.44
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5