3-(2-amino-1,3-thiazol-4-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 720349
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: N1(C(=O)CCc2nc(sc2)N)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCc1csc(n1)N)c1ccccc1C
• InChI: InChI=1S/C18H24N4OS/c1-13-5-3-4-6-16(13)21-9-10-22(14(2)11-21)17(23)8-7-15-12-24-18(19)20-15/h3-6,12,14H,7-11H2,1-2H3,(H2,19,20)
• InChIKey: HCVTWUHWDRKSBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 4-{3-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-3-oxopropyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6826313
• LogD (pH = 7.4): 2.7513041
• Log P: 2.7522414
• 摩尔折射率: 98.5491 cm^3
• 极化性: 36.949474 Å^3
• 极化表面积: 62.46 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: 2
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.65
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4