2-amino-4-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-6-(trimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 634424
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(c2c(c(nc(c3c(nn(c3C)C)C)c2)N)C#N)c(n(nc1)C)C1CC1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C1CC1)C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H21N7/c1-10-17(11(2)25(3)24-10)16-7-13(14(8-20)19(21)23-16)15-9-22-26(4)18(15)12-5-6-12/h7,9,12H,5-6H2,1-4H3,(H2,21,23)
• InChIKey: JRLRGPNKNIIGMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-6-(trimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyclopropyl-1-methylpyrazol-4-yl)-6-(trimethylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.064295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8662354
• LogD (pH = 7.4): 1.8674687
• Log P: 1.8674845
• 摩尔折射率: 124.4281 cm^3
• 极化性: 39.707687 Å^3
• 极化表面积: 98.34 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: 1
• Log P: 2.89
• LOG S: -4.47
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 3