2-{4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 784140
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(N2CCC(Nc3ncnc(c3)OC)CC2)c(C#N)cccn1
• Canonical SMILES: COc1ncnc(c1)NC1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C16H18N6O/c1-23-15-9-14(19-11-20-15)21-13-4-7-22(8-5-13)16-12(10-17)3-2-6-18-16/h2-3,6,9,11,13H,4-5,7-8H2,1H3,(H,19,20,21)
• InChIKey: FAMLVHBOLWYWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.863928
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6145519
• LogD (pH = 7.4): 1.7033073
• Log P: 1.704565
• 摩尔折射率: 89.8341 cm^3
• 极化性: 32.359165 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.71
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4