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

• ChemBase编号: 336562
• 分子式: C26H25N5OS
• 平均质量: 455.5746
• 单一同位素质量: 455.17798145
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3c3ccccc3)c3cnccc3)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1)C
• InChI: InChI=1S/C26H25N5OS/c1-17-24(33-18(2)29-17)26(32)31-13-10-20(11-14-31)23-22(19-7-4-3-5-8-19)16-28-25(30-23)21-9-6-12-27-15-21/h3-9,12,15-16,20H,10-11,13-14H2,1-2H3
• InChIKey: ITQDLABQWLJUOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.646564
• LogD (pH = 7.4): 3.6552603
• Log P: 3.6553724
• 摩尔折射率: 140.3969 cm^3
• 极化性: 51.092735 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: 2.78
• LOG S: -6.36
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4