N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 401071
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(N2CCN(CC(=O)N(CCc3c(ncs3)C)C)CC2)ncccn1
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H24N6OS/c1-14-15(25-13-20-14)4-7-21(2)16(24)12-22-8-10-23(11-9-22)17-18-5-3-6-19-17/h3,5-6,13H,4,7-12H2,1-2H3
• InChIKey: SHBDGVUQXPZZGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.10854233
• LogD (pH = 7.4): 0.72035307
• Log P: 0.7378144
• 摩尔折射率: 99.9092 cm^3
• 极化性: 37.41573 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.98
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6