N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 838719
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1c(c(C(=O)NCc2nc(on2)Cc2ccccc2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H17N5O3/c24-17(13-9-19-16(12-6-7-12)22-18(13)25)20-10-14-21-15(26-23-14)8-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2,(H,20,24)(H,19,22,25)
• InChIKey: COEGSCNPLTXGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.876811
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3158276
• LogD (pH = 7.4): 3.315691
• Log P: 3.3158312
• 摩尔折射率: 94.9174 cm^3
• 极化性: 34.673252 Å^3
• 极化表面积: 114.03 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: 1.26
• LOG S: -2.84
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6