3-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine

• ChemBase编号: 510310
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(N2CCN(Cc3cnc(nc3)COC)CC2)nc(cnc1C)C
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H24N6O/c1-13-8-18-14(2)17(21-13)23-6-4-22(5-7-23)11-15-9-19-16(12-24-3)20-10-15/h8-10H,4-7,11-12H2,1-3H3
• InChIKey: KZWWFZIEXIDNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• IUPAC传统名: 3-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• 别名: 5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-2-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.26630285
• LogD (pH = 7.4): 0.6039122
• Log P: 0.6410364
• 摩尔折射率: 94.0741 cm^3
• 极化性: 35.390285 Å^3
• 极化表面积: 67.27 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: 6
• 质子供体: 0
• Log P: 0.3
• LOG S: -2.15
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5