methyl[1-(pyrazin-2-yl)propan-2-yl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine

• ChemBase编号: 514740
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C16H19N5O/c1-12(9-13-10-17-7-8-18-13)21(2)11-14-3-4-16(22-14)15-5-6-19-20-15/h3-8,10,12H,9,11H2,1-2H3,(H,19,20)
• InChIKey: DNYYHRAJWWCATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyrazin-2-yl)propan-2-yl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• IUPAC传统名: methyl[1-(pyrazin-2-yl)propan-2-yl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: N-methyl-1-pyrazin-2-yl-N-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}propan-2-amine

理论计算性质

JChem

• Acid pKa: 13.2072935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7642814
• LogD (pH = 7.4): -0.056946438
• Log P: 1.256338
• 摩尔折射率: 84.2155 cm^3
• 极化性: 33.42188 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.43
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6