2-methoxy-3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrazine

• ChemBase编号: 395895
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(N2CCN(Cc3ncccc3C)CC2)c(nccn1)OC
• Canonical SMILES: COc1nccnc1N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C16H21N5O/c1-13-4-3-5-17-14(13)12-20-8-10-21(11-9-20)15-16(22-2)19-7-6-18-15/h3-7H,8-12H2,1-2H3
• InChIKey: LMYCCFMJVOWVRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-methoxy-3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrazine
• 别名: 2-methoxy-3-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.85246676
• LogD (pH = 7.4): 1.5996715
• Log P: 1.6260022
• 摩尔折射率: 86.2878 cm^3
• 极化性: 32.663383 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -0.71
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4