[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 386295
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1(c(CN(Cc2cn(nc2)CC)CC(C)C)ccc1)c1ncccn1
• Canonical SMILES: CCn1ncc(c1)CN(Cc1cccn1c1ncccn1)CC(C)C
• InChI: InChI=1S/C19H26N6/c1-4-24-14-17(11-22-24)13-23(12-16(2)3)15-18-7-5-10-25(18)19-20-8-6-9-21-19/h5-11,14,16H,4,12-13,15H2,1-3H3
• InChIKey: UHNCBNQXZNNLSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl](2-methylpropyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methyl-N-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48247588
• LogD (pH = 7.4): 2.2432547
• Log P: 3.3048823
• 摩尔折射率: 122.8497 cm^3
• 极化性: 38.433918 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.91
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8