4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 582896
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: C1(C(=O)N)CN(Cc2cnc(nc2)c2ncccc2)CCO1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C15H17N5O2/c16-14(21)13-10-20(5-6-22-13)9-11-7-18-15(19-8-11)12-3-1-2-4-17-12/h1-4,7-8,13H,5-6,9-10H2,(H2,16,21)
• InChIKey: SAEIFQIFGDWBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}morpholine-2-carboxamide
• IUPAC传统名: 4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}morpholine-2-carboxamide
• 别名: 4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.390869
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.68881434
• LogD (pH = 7.4): 0.070631765
• Log P: 0.09777609
• 摩尔折射率: 90.8738 cm^3
• 极化性: 31.677496 Å^3
• 极化表面积: 94.23 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: 6
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.85
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 4