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

• ChemBase编号: 856666
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)C)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C22H19N5O2/c1-15-23-13-18(20(24-15)16-9-5-3-6-10-16)22(28)27(2)14-19-25-21(26-29-19)17-11-7-4-8-12-17/h3-13H,14H2,1-2H3
• InChIKey: LIMPLWROVCXZJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.920425
• LogD (pH = 7.4): 3.9205842
• Log P: 3.920586
• 摩尔折射率: 120.9495 cm^3
• 极化性: 42.758488 Å^3
• 极化表面积: 85.01 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: 0
• Log P: 2.52
• LOG S: -4.16
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5