5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]pyrazin-2-ol

• ChemBase编号: 459302
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: C(=O)(c1ncc(nc1)O)N1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C15H17N5O2/c1-10-16-5-2-12(19-10)11-3-6-20(7-4-11)15(22)13-8-18-14(21)9-17-13/h2,5,8-9,11H,3-4,6-7H2,1H3,(H,18,21)
• InChIKey: IBJMSTUNGOUVRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]pyrazin-2-ol
• 别名: 5-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.696164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48851448
• LogD (pH = 7.4): 0.4867108
• Log P: 0.4888458
• 摩尔折射率: 80.2148 cm^3
• 极化性: 30.084492 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.2
• LOG S: -1.67
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 2