2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 368146
• 分子式: C27H27N5OS
• 平均质量: 469.60118
• 单一同位素质量: 469.19363151
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C27H27N5OS/c1-18-6-3-4-8-23(18)24-16-29-27(21-7-5-11-28-15-21)31-26(24)20-9-12-32(13-10-20)25(33)14-22-17-34-19(2)30-22/h3-8,11,15-17,20H,9-10,12-14H2,1-2H3
• InChIKey: PBZIZTUJNPUVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 5-(2-methylphenyl)-4-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}-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): 4.234373
• LogD (pH = 7.4): 4.2443275
• Log P: 4.244456
• 摩尔折射率: 144.7419 cm^3
• 极化性: 53.14332 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.01
• LOG S: -6.06
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5