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

• ChemBase编号: 347968
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(c2nc(ncc2c2c(C)cccc2)c2cnccc2)CC1
• Canonical SMILES: CC(c1onc(c1)C(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1)C
• InChI: InChI=1S/C28H29N5O2/c1-18(2)25-15-24(32-35-25)28(34)33-13-10-20(11-14-33)26-23(22-9-5-4-7-19(22)3)17-30-27(31-26)21-8-6-12-29-16-21/h4-9,12,15-18,20H,10-11,13-14H2,1-3H3
• InChIKey: ZKMKHHJNESQBIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8609176
• LogD (pH = 7.4): 4.8695197
• Log P: 4.869631
• 摩尔折射率: 146.6287 cm^3
• 极化性: 52.989082 Å^3
• 极化表面积: 85.01 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: 0
• Log P: 2.94
• LOG S: -6.76
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4