4-ethoxy-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 362334
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(N2CCN(Cc3ncccc3C)CC2)nccc1OCC
• Canonical SMILES: CCOc1ccnc(n1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H23N5O/c1-3-23-16-6-8-19-17(20-16)22-11-9-21(10-12-22)13-15-14(2)5-4-7-18-15/h4-8H,3,9-13H2,1-2H3
• InChIKey: PJHSYXUCSZKUOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethoxy-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-ethoxy-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 4-ethoxy-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6774755
• LogD (pH = 7.4): 2.5424876
• Log P: 2.578973
• 摩尔折射率: 91.647 cm^3
• 极化性: 34.502773 Å^3
• 极化表面积: 54.38 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: 2.03
• LOG S: -0.91
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5