5-(2-methylphenyl)-2-(pyridin-3-yl)-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidine

• ChemBase编号: 386550
• 分子式: C25H23N5OS
• 平均质量: 441.54802
• 单一同位素质量: 441.16233138
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)c2scnc2)CC1
• Canonical SMILES: O=C(c1scnc1)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C25H23N5OS/c1-17-5-2-3-7-20(17)21-14-28-24(19-6-4-10-26-13-19)29-23(21)18-8-11-30(12-9-18)25(31)22-15-27-16-32-22/h2-7,10,13-16,18H,8-9,11-12H2,1H3
• InChIKey: RKQJLZNKTYUUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylphenyl)-2-(pyridin-3-yl)-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidine
• IUPAC传统名: 5-(2-methylphenyl)-2-(pyridin-3-yl)-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidine
• 别名: 5-(2-methylphenyl)-2-(3-pyridinyl)-4-[1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.707861
• LogD (pH = 7.4): 3.716474
• Log P: 3.7165852
• 摩尔折射率: 136.4059 cm^3
• 极化性: 49.33837 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -5.41
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4