N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 793107
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1c(noc1CCC(=O)N(Cc1cnc(nc1)N)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1cnc(nc1)N)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N6O2/c1-23(11-12-9-19-17(18)20-10-12)15(24)8-7-14-21-16(22-25-14)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H2,18,19,20)
• InChIKey: UXTBHBNDDAVPIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.58004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4276632
• LogD (pH = 7.4): 1.4300058
• Log P: 1.4300357
• 摩尔折射率: 104.9581 cm^3
• 极化性: 35.090107 Å^3
• 极化表面积: 111.03 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: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.49
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 6