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

• ChemBase编号: 524340
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: c1(C(=O)N2CC(c3nc(ncc3c3c(C)cccc3)c3ccncc3)CCC2)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1)C
• InChI: InChI=1S/C29H31N5O2/c1-19(2)15-23-16-26(33-36-23)29(35)34-14-6-8-22(18-34)27-25(24-9-5-4-7-20(24)3)17-31-28(32-27)21-10-12-30-13-11-21/h4-5,7,9-13,16-17,19,22H,6,8,14-15,18H2,1-3H3
• InChIKey: JXXKQNLVBVOAAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylphenyl)-4-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-(2-methylphenyl)-4-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}-2-(pyridin-4-yl)pyrimidine
• 别名: 4-{1-[(5-isobutyl-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): 5.360227
• LogD (pH = 7.4): 5.362807
• Log P: 5.36284
• 摩尔折射率: 151.1527 cm^3
• 极化性: 54.831715 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.62
• LOG S: -7.03
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5