1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 508276
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(N2CCN(C(=O)CCc3c(ncs3)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H23N5OS/c1-12-10-13(2)20-17(19-12)22-8-6-21(7-9-22)16(23)5-4-15-14(3)18-11-24-15/h10-11H,4-9H2,1-3H3
• InChIKey: VAGZHNGEVVCPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 4,6-dimethyl-2-{4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2630227
• LogD (pH = 7.4): 1.3732239
• Log P: 1.3748305
• 摩尔折射率: 95.6621 cm^3
• 极化性: 35.7349 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.59
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4