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

• ChemBase编号: 592856
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c1(c2nc(c(c(c2)C2CC2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CC1)c1c(C)n[nH]c1C
• InChI: InChI=1S/C14H15N5/c1-7-13(8(2)19-18-7)12-5-10(9-3-4-9)11(6-15)14(16)17-12/h5,9H,3-4H2,1-2H3,(H2,16,17)(H,18,19)
• InChIKey: LWKVTWAIZKWCRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.365712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8249913
• LogD (pH = 7.4): 1.8266543
• Log P: 1.8266755
• 摩尔折射率: 75.218 cm^3
• 极化性: 28.40951 Å^3
• 极化表面积: 91.38 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: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.05
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2