N-[(2-ethylpyrimidin-4-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 832865
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C15H21N5/c1-3-15-16-7-6-13(18-15)11-20(14-4-5-14)10-12-8-17-19(2)9-12/h6-9,14H,3-5,10-11H2,1-2H3
• InChIKey: PDKYGOSGZYTXST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9998684
• LogD (pH = 7.4): 1.771058
• Log P: 1.7991357
• 摩尔折射率: 90.7213 cm^3
• 极化性: 30.306114 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -0.54
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6