N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 688816
• 分子式: C16H23N7OS
• 平均质量: 361.46512
• 单一同位素质量: 361.16847939
• SMILES: c1(n(c(cn1)CNC(=O)CN1CCN(c2ncccn2)CC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H23N7OS/c1-21-13(11-20-16(21)25-2)10-19-14(24)12-22-6-8-23(9-7-22)15-17-4-3-5-18-15/h3-5,11H,6-10,12H2,1-2H3,(H,19,24)
• InChIKey: GTSAOKKHRDGVMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.467664
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12333409
• LogD (pH = 7.4): 0.6302828
• Log P: 0.6405491
• 摩尔折射率: 100.5243 cm^3
• 极化性: 37.674526 Å^3
• 极化表面积: 79.18 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: 1
• Log P: 1.06
• LOG S: -2.74
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6