2-{imidazo[1,2-a]pyrimidin-2-ylformamido}-2-methylpropanamide

• ChemBase编号: 767619
• 分子式: C11H13N5O2
• 平均质量: 247.25322
• 单一同位素质量: 247.10692468
• SMILES: c1(nc2n(c1)cccn2)C(=O)NC(C(=O)N)(C)C
• Canonical SMILES: NC(=O)C(NC(=O)c1cn2c(n1)nccc2)(C)C
• InChI: InChI=1S/C11H13N5O2/c1-11(2,9(12)18)15-8(17)7-6-16-5-3-4-13-10(16)14-7/h3-6H,1-2H3,(H2,12,18)(H,15,17)
• InChIKey: RZYUXTMCNJPQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[1,2-a]pyrimidin-2-ylformamido}-2-methylpropanamide
• IUPAC传统名: 2-{imidazo[1,2-a]pyrimidin-2-ylformamido}-2-methylpropanamide
• 别名: N-(2-amino-1,1-dimethyl-2-oxoethyl)imidazo[1,2-a]pyrimidine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.533618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0599796
• LogD (pH = 7.4): -1.0599678
• Log P: -1.0599676
• 摩尔折射率: 65.5067 cm^3
• 极化性: 23.907503 Å^3
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.56
• LOG S: -1.84
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 3