methyl({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 519284
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H17N5O/c1-11(13-5-7-16-10-17-13)20(2)9-12-3-4-15(21-12)14-6-8-18-19-14/h3-8,10-11H,9H2,1-2H3,(H,18,19)
• InChIKey: MAFKZCANCMGGFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-methyl-N-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• Acid pKa: 13.207273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3754187
• LogD (pH = 7.4): 1.5882852
• Log P: 1.6833489
• 摩尔折射率: 80.5693 cm^3
• 极化性: 31.656643 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.08
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5