5-hydroxy-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 697083
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C(=O)(c1ncc(nc1)O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C17H20N4O2/c1-20(17(23)15-9-19-16(22)10-18-15)11-13-7-8-21(12-13)14-5-3-2-4-6-14/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,19,22)
• InChIKey: XNKCFDXIWSPKMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.698797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3366134
• LogD (pH = 7.4): 1.4837314
• Log P: 1.4881511
• 摩尔折射率: 88.6062 cm^3
• 极化性: 33.051956 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.6
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4