4-hydroxy-N,2-dimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 752675
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ncccc2)C)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C16H15N5O3/c1-10-18-8-12(15(22)19-10)16(23)21(2)9-11-7-14(20-24-11)13-5-3-4-6-17-13/h3-8H,9H2,1-2H3,(H,18,19,22)
• InChIKey: GRRQQXGQOYSJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N,2-dimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N,2-dimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N,2-dimethyl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937834
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0625684
• LogD (pH = 7.4): 2.0624602
• Log P: 2.0625827
• 摩尔折射率: 86.6803 cm^3
• 极化性: 33.098198 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.64
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4