N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 391122
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H19N7O/c1-26-13-15(12-22-26)16-7-9-20-19(23-16)21-10-8-18-24-17(25-27-18)11-14-5-3-2-4-6-14/h2-7,9,12-13H,8,10-11H2,1H3,(H,20,21,23)
• InChIKey: CFSNKCRKOPQSED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.36935
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7891626
• LogD (pH = 7.4): 2.7915685
• Log P: 2.7915993
• 摩尔折射率: 115.1311 cm^3
• 极化性: 38.863453 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.52
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 7