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

• ChemBase编号: 782653
• 分子式: C25H23N5OS
• 平均质量: 441.54802
• 单一同位素质量: 441.16233138
• SMILES: c1(nc(sc1)C)C(=O)N1CC(c2nc(ncc2c2ccccc2)c2ccncc2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C25H23N5OS/c1-17-28-22(16-32-17)25(31)30-13-5-8-20(15-30)23-21(18-6-3-2-4-7-18)14-27-24(29-23)19-9-11-26-12-10-19/h2-4,6-7,9-12,14,16,20H,5,8,13,15H2,1H3
• InChIKey: UXNSQJPQLMLUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• 别名: 4-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}-5-phenyl-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): 3.811481
• LogD (pH = 7.4): 3.8140676
• Log P: 3.8141007
• 摩尔折射率: 135.4953 cm^3
• 极化性: 49.32718 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: 2.43
• LOG S: -5.99
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4