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

• ChemBase编号: 478614
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)c2ncccc2)CCO1)Nc1ccccc1
• Canonical SMILES: O=C(C1OCCN(C1)Cc1cnc(nc1)c1ccccn1)Nc1ccccc1
• InChI: InChI=1S/C21H21N5O2/c27-21(25-17-6-2-1-3-7-17)19-15-26(10-11-28-19)14-16-12-23-20(24-13-16)18-8-4-5-9-22-18/h1-9,12-13,19H,10-11,14-15H2,(H,25,27)
• InChIKey: PMLREMKFPFHCRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.817659
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6939715
• LogD (pH = 7.4): 2.3592653
• Log P: 2.3798456
• 摩尔折射率: 117.3289 cm^3
• 极化性: 41.254322 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.55
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5