5-cyclopropyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 715573
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(C2CC2)ocn1)C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C19H19N5O2/c1-11-15(9-21-18(23-11)14-5-7-20-8-6-14)12(2)24-19(25)16-17(13-3-4-13)26-10-22-16/h5-10,12-13H,3-4H2,1-2H3,(H,24,25)
• InChIKey: UNTZWCOYLVFZFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.736363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.429483
• LogD (pH = 7.4): 1.4321729
• Log P: 1.4322091
• 摩尔折射率: 106.255 cm^3
• 极化性: 36.508717 Å^3
• 极化表面积: 93.8 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: 1
• Log P: 0.69
• LOG S: -4.89
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5