2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 429010
• 分子式: C15H14N6
• 平均质量: 278.31186
• 单一同位素质量: 278.12799448
• SMILES: c1(c2c([nH]nc2C)C)c(c(nc(c1)c1c[nH]cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)n[nH]c1C)c1cc[nH]c1
• InChI: InChI=1S/C15H14N6/c1-8-14(9(2)21-20-8)11-5-13(10-3-4-18-7-10)19-15(17)12(11)6-16/h3-5,7,18H,1-2H3,(H2,17,19)(H,20,21)
• InChIKey: VQHSSIIGCPYBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.861588
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7702156
• LogD (pH = 7.4): 1.772473
• Log P: 1.7725018
• 摩尔折射率: 82.7244 cm^3
• 极化性: 32.384174 Å^3
• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.37
• LOG S: -3.52
• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 2