2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(piperidin-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 825506
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(c2nc(c(c(c2)C2CCNCC2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCNCC1)c1c(C)n[nH]c1C
• InChI: InChI=1S/C16H20N6/c1-9-15(10(2)22-21-9)14-7-12(11-3-5-19-6-4-11)13(8-17)16(18)20-14/h7,11,19H,3-6H2,1-2H3,(H2,18,20)(H,21,22)
• InChIKey: OYBHVOWXYKBNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(piperidin-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(piperidin-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-piperidin-4-ylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.365555
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0685265
• LogD (pH = 7.4): -1.3407531
• Log P: 1.1504573
• 摩尔折射率: 88.2504 cm^3
• 极化性: 33.622383 Å^3
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.32
• LOG S: -2.6
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 2