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

• ChemBase编号: 629279
• 分子式: C26H25N5O3
• 平均质量: 455.5084
• 单一同位素质量: 455.19573969
• SMILES: c1(noc(c1)C)C(=O)N1CCC(c2nc(ncc2c2cc(OC)ccc2)c2ccncc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)c1noc(c1)C)c1ccncc1
• InChI: InChI=1S/C26H25N5O3/c1-17-14-23(30-34-17)26(32)31-12-8-18(9-13-31)24-22(20-4-3-5-21(15-20)33-2)16-28-25(29-24)19-6-10-27-11-7-19/h3-7,10-11,14-16,18H,8-9,12-13H2,1-2H3
• InChIKey: LIYCFPWMHURLLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2970355
• LogD (pH = 7.4): 3.2995975
• Log P: 3.2996302
• 摩尔折射率: 139.0551 cm^3
• 极化性: 50.045815 Å^3
• 极化表面积: 94.24 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: 7
• 质子供体: 0
• Log P: 1.86
• LOG S: -5.22
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 4