5-hydroxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyrazine-2-carboxamide

• ChemBase编号: 347851
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: C(=O)(c1ncc(nc1)O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cnc(cn1)O)C)C
• InChI: InChI=1S/C15H18N4O2/c1-10-4-5-16-12(6-10)7-11(2)19(3)15(21)13-8-18-14(20)9-17-13/h4-6,8-9,11H,7H2,1-3H3,(H,18,20)
• InChIKey: JHSNGWDMZSTPKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.696133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0706307
• LogD (pH = 7.4): 1.2625608
• Log P: 1.2679176
• 摩尔折射率: 78.6313 cm^3
• 极化性: 29.828573 Å^3
• 极化表面积: 79.21 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: 0.6
• LOG S: -0.5
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4