2-amino-4-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-6-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 697653
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(c(n(nc1C)C(C)C)C)c1c(c(nc(c1)c1cnccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)nn(c1C)C(C)C)c1cccnc1
• InChI: InChI=1S/C19H20N6/c1-11(2)25-13(4)18(12(3)24-25)15-8-17(14-6-5-7-22-10-14)23-19(21)16(15)9-20/h5-8,10-11H,1-4H3,(H2,21,23)
• InChIKey: JZYXJHLSIDDSDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-6-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.121002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3478947
• LogD (pH = 7.4): 2.3716915
• Log P: 2.3720043
• 摩尔折射率: 110.1921 cm^3
• 极化性: 39.239254 Å^3
• 极化表面积: 93.41 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: 1
• Log P: 3.28
• LOG S: -4.69
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 3