N-methyl-2-(morpholin-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 313620
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: n1c(noc1CN(C(=O)c1cnc(nc1)N1CCOCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)N1CCOCC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N6O3/c1-24(13-16-22-17(23-28-16)14-5-3-2-4-6-14)18(26)15-11-20-19(21-12-15)25-7-9-27-10-8-25/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: KQFPVTPRSMCPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(morpholin-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(morpholin-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-methyl-2-(4-morpholinyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8532438
• LogD (pH = 7.4): 1.8532925
• Log P: 1.8532932
• 摩尔折射率: 115.01 cm^3
• 极化性: 38.552998 Å^3
• 极化表面积: 97.48 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: 7
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.25
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 5