2-{4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 348205
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(c2cc(ncn2)COC)CC1
• Canonical SMILES: COCc1ncnc(c1)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C16H20N6O2/c1-24-10-12-9-14(20-11-19-12)21-5-7-22(8-6-21)16-13(15(17)23)3-2-4-18-16/h2-4,9,11H,5-8,10H2,1H3,(H2,17,23)
• InChIKey: FFTWGQXPZIBTPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742899
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5204542
• LogD (pH = 7.4): 0.6728488
• Log P: 0.67515063
• 摩尔折射率: 92.2929 cm^3
• 极化性: 33.39807 Å^3
• 极化表面积: 97.47 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: 1
• Log P: -0.61
• LOG S: -1.97
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 5