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

• ChemBase编号: 386555
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(c2nc(c(c(c2)c2cnccc2)C#N)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1nc(N)c(c(c1)c1cccnc1)C#N)C
• InChI: InChI=1S/C18H18N6/c1-3-7-24-11-16(12(2)23-24)17-8-14(13-5-4-6-21-10-13)15(9-19)18(20)22-17/h4-6,8,10-11H,3,7H2,1-2H3,(H2,20,22)
• InChIKey: KTGRTTYJAATYJH-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-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3-methyl-1-propylpyrazol-4-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 2'-amino-6'-(3-methyl-1-propyl-1H-pyrazol-4-yl)-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.117641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2344823
• LogD (pH = 7.4): 2.2778025
• Log P: 2.2783904
• 摩尔折射率: 105.1476 cm^3
• 极化性: 37.47669 Å^3
• 极化表面积: 93.41 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: 1
• Log P: 3.0
• LOG S: -4.35
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 4