2-(4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 638699
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c12c(N3CCN(c4c(C(=O)N)cccn4)CC3)ncnc2oc(n1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C16H17N7O2/c1-10-21-12-15(19-9-20-16(12)25-10)23-7-5-22(6-8-23)14-11(13(17)24)3-2-4-18-14/h2-4,9H,5-8H2,1H3,(H2,17,24)
• InChIKey: MADSSSNRZWQNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-[4-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742899
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.41220385
• LogD (pH = 7.4): 0.55289793
• Log P: 0.5550484
• 摩尔折射率: 92.3064 cm^3
• 极化性: 33.661343 Å^3
• 极化表面积: 114.27 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: 6
• 质子供体: 1
• Log P: -0.76
• LOG S: -3.33
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 3