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

• ChemBase编号: 349681
• 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)N1CC(c2nc(ncc2c2c(C)cccc2)c2ccncc2)CCC1
• Canonical SMILES: CC(c1onc(c1)C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1)C
• InChI: InChI=1S/C28H29N5O2/c1-18(2)25-15-24(32-35-25)28(34)33-14-6-8-21(17-33)26-23(22-9-5-4-7-19(22)3)16-30-27(31-26)20-10-12-29-13-11-20/h4-5,7,9-13,15-16,18,21H,6,8,14,17H2,1-3H3
• InChIKey: FEJQLMABRCSWJT-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-3-yl}-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-{1-[(5-isopropyl-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): 5.0129576
• LogD (pH = 7.4): 5.0155377
• Log P: 5.0155706
• 摩尔折射率: 146.4747 cm^3
• 极化性: 52.986954 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.09
• LOG S: -6.71
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4