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

• ChemBase编号: 398152
• 分子式: C25H24N4OS2
• 平均质量: 460.61426
• 单一同位素质量: 460.13915341
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1csc(n1)c1cccs1)c1cccc(c1)C
• InChI: InChI=1S/C25H24N4OS2/c1-16-6-3-7-18(12-16)20-13-26-17(2)27-23(20)19-8-4-10-29(14-19)25(30)21-15-32-24(28-21)22-9-5-11-31-22/h3,5-7,9,11-13,15,19H,4,8,10,14H2,1-2H3
• InChIKey: WYUJNBHYWJBYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-methylphenyl)-4-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 2-methyl-5-(3-methylphenyl)-4-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}pyrimidine
• 别名: 2-methyl-5-(3-methylphenyl)-4-(1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1871805
• LogD (pH = 7.4): 5.187304
• Log P: 5.1873055
• 摩尔折射率: 139.4575 cm^3
• 极化性: 50.660934 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -7.47
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4