5-hydroxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)pyrazine-2-carboxamide

• ChemBase编号: 729860
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)c1ncc(nc1)O
• Canonical SMILES: CC(N(C(=O)c1cnc(cn1)O)Cc1nccn1C)C
• InChI: InChI=1S/C13H17N5O2/c1-9(2)18(8-11-14-4-5-17(11)3)13(20)10-6-16-12(19)7-15-10/h4-7,9H,8H2,1-3H3,(H,16,19)
• InChIKey: ZGQYZYDQFOPIQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.68759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3595917
• LogD (pH = 7.4): 0.16901332
• Log P: 0.18886451
• 摩尔折射率: 73.4969 cm^3
• 极化性: 27.57609 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -1.83
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4