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

• ChemBase编号: 330735
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: c1(noc(c1)CC(C)C)C(=O)N1CCC(c2nc(ncc2c2cc(ccc2)C)c2ccncc2)CC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCC(CC1)c1nc(ncc1c1cccc(c1)C)c1ccncc1)C
• InChI: InChI=1S/C29H31N5O2/c1-19(2)15-24-17-26(33-36-24)29(35)34-13-9-21(10-14-34)27-25(23-6-4-5-20(3)16-23)18-31-28(32-27)22-7-11-30-12-8-22/h4-8,11-12,16-19,21H,9-10,13-15H2,1-3H3
• InChIKey: VDWJZIAPILARLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 3.77
• LOG S: -7.23
• 极化表面积: 85.01 Å^2

JChem

• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.214284
• LogD (pH = 7.4): 5.2168674
• Log P: 5.2169003
• 摩尔折射率: 151.3067 cm^3
• 极化性: 54.831966 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6