2-(4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 454334
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(occ1CN1CCN(c2c(C(=O)N)cccn2)CC1)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN1CCN(CC1)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C17H23N5O2/c1-12(2)17-20-13(11-24-17)10-21-6-8-22(9-7-21)16-14(15(18)23)4-3-5-19-16/h3-5,11-12H,6-10H2,1-2H3,(H2,18,23)
• InChIKey: MOBJUGFRYRGMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7644887
• LogD (pH = 7.4): 1.2586602
• Log P: 1.270258
• 摩尔折射率: 92.2136 cm^3
• 极化性: 34.45089 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.07
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5