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

• ChemBase编号: 455245
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2c(nccn2)OC)CCC1
• Canonical SMILES: COc1nccnc1N1CCCC(C1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C17H20N6OS/c1-24-17-16(18-4-5-20-17)22-7-2-3-13(9-22)15-19-6-8-23(15)10-14-11-25-12-21-14/h4-6,8,11-13H,2-3,7,9-10H2,1H3
• InChIKey: QOAMNIARXBEKPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 96.4962 cm^3
• 极化性: 36.17783 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8809282
• LogD (pH = 7.4): 1.6940287
• Log P: 1.7958068

Provided by Chembridge

• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.14