2-{4-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 659427
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(N2CCN(Cc3nc(ccc3O)C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1nc(C)ccc1O
• InChI: InChI=1S/C17H19N5O/c1-13-4-5-16(23)15(20-13)12-21-7-9-22(10-8-21)17-14(11-18)3-2-6-19-17/h2-6,23H,7-10,12H2,1H3
• InChIKey: CEGMFFBWCADDRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.350825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3972219
• LogD (pH = 7.4): 1.4620695
• Log P: 1.3991559
• 摩尔折射率: 88.9208 cm^3
• 极化性: 33.471676 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.77
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 3