2,5-dimethyl-3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]pyrazine

• ChemBase编号: 578275
• 分子式: C14H19N5S
• 平均质量: 289.39916
• 单一同位素质量: 289.13611663
• SMILES: c1(N2CCN(Cc3ncsc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1ncsc1)C
• InChI: InChI=1S/C14H19N5S/c1-11-7-15-12(2)14(17-11)19-5-3-18(4-6-19)8-13-9-20-10-16-13/h7,9-10H,3-6,8H2,1-2H3
• InChIKey: IWXFWNTYZCTXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]pyrazine
• IUPAC传统名: 2,5-dimethyl-3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]pyrazine
• 别名: 2,5-dimethyl-3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38439363
• LogD (pH = 7.4): 0.80582494
• Log P: 0.81500006
• 摩尔折射率: 81.0182 cm^3
• 极化性: 30.586813 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.11
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3