N-[(3R,4R)-3-hydroxy-1-(6-methylpyridazin-3-yl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 508909
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: N1(c2nnc(cc2)C)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1ccc(nn1)C
• InChI: InChI=1S/C15H18N6O2/c1-10-2-3-14(20-19-10)21-7-4-11(13(22)9-21)18-15(23)12-8-16-5-6-17-12/h2-3,5-6,8,11,13,22H,4,7,9H2,1H3,(H,18,23)/t11-,13-/m1/s1
• InChIKey: OBDOMSZVDMSOKA-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(6-methylpyridazin-3-yl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(6-methylpyridazin-3-yl)piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(6-methylpyridazin-3-yl)piperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500856
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2780334
• LogD (pH = 7.4): -1.2463351
• Log P: -1.2459154
• 摩尔折射率: 85.0054 cm^3
• 极化性: 31.258204 Å^3
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.41
• LOG S: -1.6
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 3