2-amino-6-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-4-(piperidin-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 703919
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: n1(ncc(c1)c1nc(c(c(c1)C1CCNCC1)C#N)N)c1c(C)cccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCNCC1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H22N6/c1-14-4-2-3-5-20(14)27-13-16(12-25-27)19-10-17(15-6-8-24-9-7-15)18(11-22)21(23)26-19/h2-5,10,12-13,15,24H,6-9H2,1H3,(H2,23,26)
• InChIKey: AYDMBGDZXUKSAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.473349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1032158
• LogD (pH = 7.4): 0.623312
• Log P: 3.1145816
• 摩尔折射率: 108.2247 cm^3
• 极化性: 42.176647 Å^3
• 极化表面积: 92.55 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: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.2
• 极化表面积: 92.55 Å^2
• 可自由旋转的化学键: 3