2,5-dimethyl-3-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazine

• ChemBase编号: 525818
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: n1(c(ncc1)C1CCN(c2nc(cnc2C)C)CC1)Cc1ncsc1
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)c1nccn1Cc1ncsc1)C
• InChI: InChI=1S/C18H22N6S/c1-13-9-20-14(2)17(22-13)23-6-3-15(4-7-23)18-19-5-8-24(18)10-16-11-25-12-21-16/h5,8-9,11-12,15H,3-4,6-7,10H2,1-2H3
• InChIKey: LGEGJBREMAGTGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5216084
• LogD (pH = 7.4): 1.3405051
• Log P: 1.4658535
• 摩尔折射率: 99.0565 cm^3
• 极化性: 37.15503 Å^3
• 极化表面积: 59.73 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: 1.33
• LOG S: -2.92
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4