1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 494529
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c12=NCCCn1c(CC(=O)N1CCN(Cc3c(C)cccc3)CC1)cs2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1C)Cc1csc2=NCCCn12
• InChI: InChI=1S/C20H26N4OS/c1-16-5-2-3-6-17(16)14-22-9-11-23(12-10-22)19(25)13-18-15-26-20-21-7-4-8-24(18)20/h2-3,5-6,15H,4,7-14H2,1H3
• InChIKey: CMBHMTWMOCENTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 3-{2-[4-(2-methylbenzyl)-1-piperazinyl]-2-oxoethyl}-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3782514
• LogD (pH = 7.4): 1.3633627
• Log P: 1.7356089
• 摩尔折射率: 109.2504 cm^3
• 极化性: 41.290054 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.71
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 4