{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(2-ethylpyrimidin-4-yl)methyl]methylamine

• ChemBase编号: 423966
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1nc(ncc1)CC)C
• Canonical SMILES: CCc1nccc(n1)CN(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C17H25N5/c1-3-17-18-10-9-13(19-17)11-22(2)12-16-14-7-5-4-6-8-15(14)20-21-16/h9-10H,3-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: FFOCASHNRBCATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(2-ethylpyrimidin-4-yl)methyl]methylamine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(2-ethylpyrimidin-4-yl)methyl]methylamine
• 别名: 1-(2-ethylpyrimidin-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.422962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.72159
• LogD (pH = 7.4): 3.0014207
• Log P: 3.0064604
• 摩尔折射率: 89.8866 cm^3
• 极化性: 33.91442 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.48
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5