N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 767521
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1c(noc1CCC(=O)NCCNc1[nH]c(=O)cc(n1)C)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H20N6O3/c1-12-11-15(26)22-18(21-12)20-10-9-19-14(25)7-8-16-23-17(24-27-16)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,19,25)(H2,20,21,22,26)
• InChIKey: JKWHECCRAPAYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.10197
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5260046
• LogD (pH = 7.4): 1.5430655
• Log P: 1.5512617
• 摩尔折射率: 110.9113 cm^3
• 极化性: 37.48243 Å^3
• 极化表面积: 121.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.9
• LOG S: -2.65
• 极化表面积: 125.8 Å^2
• 可自由旋转的化学键: 8