2-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 563316
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C17H22N6O/c1-2-15-19-7-5-13(21-15)12-22-8-10-23(11-9-22)17-14(16(18)24)4-3-6-20-17/h3-7H,2,8-12H2,1H3,(H2,18,24)
• InChIKey: AHQIMRKXXPPFNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.742961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.73593754
• LogD (pH = 7.4): 1.2751776
• Log P: 1.2886707
• 摩尔折射率: 93.7777 cm^3
• 极化性: 34.82574 Å^3
• 极化表面积: 88.24 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: -0.38
• LOG S: -2.57
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5