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

• ChemBase编号: 365225
• 分子式: C13H16N6
• 平均质量: 256.30634
• 单一同位素质量: 256.14364454
• SMILES: n1(nc(cc1C)C)CC(Nc1c(C#N)nccn1)C
• Canonical SMILES: N#Cc1nccnc1NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C13H16N6/c1-9-6-11(3)19(18-9)8-10(2)17-13-12(7-14)15-4-5-16-13/h4-6,10H,8H2,1-3H3,(H,16,17)
• InChIKey: TUUNJNMGYXOLFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.075713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82120854
• LogD (pH = 7.4): 0.82413316
• Log P: 0.8241706
• 摩尔折射率: 84.7535 cm^3
• 极化性: 26.898298 Å^3
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.43
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 4