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

• ChemBase编号: 420500
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)NC(c2c(nc(nc2)c2ccncc2)C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC(c1cnc(nc1C)c1ccncc1)C)C
• InChI: InChI=1S/C19H21N5O2/c1-5-16-22-13(4)17(26-16)19(25)24-12(3)15-10-21-18(23-11(15)2)14-6-8-20-9-7-14/h6-10,12H,5H2,1-4H3,(H,24,25)
• InChIKey: ASNIRHIEFQRGJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.4480528
• Log P: 1.4480873
• 摩尔折射率: 107.8205 cm^3
• 极化性: 37.156437 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
• Acid pKa: 13.951856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4453596

Provided by Chembridge

• Log P: 0.99
• LOG S: -5.28
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1