4-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 590090
• 分子式: C26H25N5O2
• 平均质量: 439.509
• 单一同位素质量: 439.20082507
• SMILES: c1(C(=O)N2CC(c3nc(ncc3c3c(C)cccc3)c3ccncc3)CCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C26H25N5O2/c1-17-6-3-4-8-21(17)22-15-28-25(19-9-11-27-12-10-19)29-24(22)20-7-5-13-31(16-20)26(32)23-14-18(2)33-30-23/h3-4,6,8-12,14-15,20H,5,7,13,16H2,1-2H3
• InChIKey: AGFBUZZYRGCGPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-{1-[(5-methyl-3-isoxazolyl)carbonyl]-3-piperidinyl}-5-(2-methylphenyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.138848
• LogD (pH = 7.4): 4.141428
• Log P: 4.141461
• 摩尔折射率: 137.4791 cm^3
• 极化性: 49.299515 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -5.85
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4