5-({[2-amino-6-(propan-2-yl)pyrimidin-4-yl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 623831
• 分子式: C11H15N7O2
• 平均质量: 277.2825
• 单一同位素质量: 277.12872276
• SMILES: c1(nc(on1)CNc1nc(nc(c1)C(C)C)N)C(=O)N
• Canonical SMILES: Nc1nc(NCc2onc(n2)C(=O)N)cc(n1)C(C)C
• InChI: InChI=1S/C11H15N7O2/c1-5(2)6-3-7(16-11(13)15-6)14-4-8-17-10(9(12)19)18-20-8/h3,5H,4H2,1-2H3,(H2,12,19)(H3,13,14,15,16)
• InChIKey: VHXNFYRGASTUJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-amino-6-(propan-2-yl)pyrimidin-4-yl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(2-amino-6-isopropylpyrimidin-4-yl)amino]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(2-amino-6-isopropylpyrimidin-4-yl)amino]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183195
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.1398102
• LogD (pH = 7.4): 0.10940361
• Log P: 0.60398656
• 摩尔折射率: 74.9639 cm^3
• 极化性: 25.81667 Å^3
• 极化表面积: 145.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.35
• LOG S: -2.1
• 极化表面积: 145.84 Å^2
• 可自由旋转的化学键: 5