2-amino-6-(3-methyl-1-propyl-1H-pyrazol-4-yl)-4-(piperidin-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 616803
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(c2nc(c(c(c2)C2CCNCC2)C#N)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1cc(C2CCNCC2)c(c(n1)N)C#N)C
• InChI: InChI=1S/C18H24N6/c1-3-8-24-11-16(12(2)23-24)17-9-14(13-4-6-21-7-5-13)15(10-19)18(20)22-17/h9,11,13,21H,3-8H2,1-2H3,(H2,20,22)
• InChIKey: DUDUXBBUZUSRDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.466915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2639877
• LogD (pH = 7.4): -0.53724605
• Log P: 1.9539024
• 摩尔折射率: 107.5893 cm^3
• 极化性: 37.31001 Å^3
• 极化表面积: 92.55 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.19
• 极化表面积: 92.55 Å^2
• 可自由旋转的化学键: 4