3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}pyrazine-2-carbonitrile

• ChemBase编号: 477744
• 分子式: C13H16N6
• 平均质量: 256.30634
• 单一同位素质量: 256.14364454
• SMILES: n1[nH]c(c(c1C)CCCNc1c(C#N)nccn1)C
• Canonical SMILES: N#Cc1nccnc1NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H16N6/c1-9-11(10(2)19-18-9)4-3-5-16-13-12(8-14)15-6-7-17-13/h6-7H,3-5H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: MADOFCOUXQLLOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}pyrazine-2-carbonitrile
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-2-pyrazinecarbonitrile

理论计算性质

JChem

• Acid pKa: 16.131702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.93614835
• LogD (pH = 7.4): 0.93985415
• Log P: 0.9399016
• 摩尔折射率: 74.9983 cm^3
• 极化性: 26.900896 Å^3
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.21
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 5