N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 843757
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n1c(onc1CNC(=O)c1cnc(nc1)Nc1ccccc1)C1OCCC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H18N6O3/c25-16(19-11-15-23-17(27-24-15)14-7-4-8-26-14)12-9-20-18(21-10-12)22-13-5-2-1-3-6-13/h1-3,5-6,9-10,14H,4,7-8,11H2,(H,19,25)(H,20,21,22)
• InChIKey: LLBCDLYKUNNGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.658024
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4841887
• LogD (pH = 7.4): 1.4841917
• Log P: 1.484194
• 摩尔折射率: 98.0494 cm^3
• 极化性: 36.060135 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.12
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 6