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

• ChemBase编号: 544431
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1(c(ncc1)C1CCN(c2c(nccn2)OC)CC1)Cc1ncsc1
• Canonical SMILES: COc1nccnc1N1CCC(CC1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C17H20N6OS/c1-24-17-16(18-4-5-20-17)22-7-2-13(3-8-22)15-19-6-9-23(15)10-14-11-25-12-21-14/h4-6,9,11-13H,2-3,7-8,10H2,1H3
• InChIKey: RWKFIPQPCLDSTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-methoxy-3-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazine
• 别名: 2-methoxy-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.69619495
• LogD (pH = 7.4): 1.514558
• Log P: 1.6398994
• 摩尔折射率: 96.6502 cm^3
• 极化性: 36.178226 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.11
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5