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

• ChemBase编号: 411061
• 分子式: C26H25N5OS
• 平均质量: 455.5746
• 单一同位素质量: 455.17798145
• SMILES: c1(C(=O)N2CC(c3nc(ncc3c3ccccc3)c3ccncc3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1)C
• InChI: InChI=1S/C26H25N5OS/c1-17-24(33-18(2)29-17)26(32)31-14-6-9-21(16-31)23-22(19-7-4-3-5-8-19)15-28-25(30-23)20-10-12-27-13-11-20/h3-5,7-8,10-13,15,21H,6,9,14,16H2,1-2H3
• InChIKey: HJZBCJBZMCRWNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• 别名: 4-{1-[(2,4-dimethyl-1,3-thiazol-5-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): 3.798605
• LogD (pH = 7.4): 3.8012779
• Log P: 3.8013122
• 摩尔折射率: 140.2429 cm^3
• 极化性: 51.09061 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: 2.93
• LOG S: -6.35
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4