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

• ChemBase编号: 417004
• 分子式: C26H25N5OS2
• 平均质量: 487.6396
• 单一同位素质量: 487.15005245
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(c2nc(ncc2c2cc(ccc2)C)c2ccncc2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC(CC1)c1nc(ncc1c1cccc(c1)C)c1ccncc1
• InChI: InChI=1S/C26H25N5OS2/c1-17-4-3-5-20(14-17)21-15-28-24(19-6-10-27-11-7-19)30-23(21)18-8-12-31(13-9-18)25(32)22-16-34-26(29-22)33-2/h3-7,10-11,14-16,18H,8-9,12-13H2,1-2H3
• InChIKey: FWLOMLWMMZZVGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylphenyl)-4-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-(3-methylphenyl)-4-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-2-(pyridin-4-yl)pyrimidine
• 别名: 5-(3-methylphenyl)-4-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4-piperidinyl)-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): 5.3027525
• LogD (pH = 7.4): 5.3053355
• Log P: 5.305369
• 摩尔折射率: 148.482 cm^3
• 极化性: 54.24771 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -7.32
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4