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

• ChemBase编号: 689503
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1nc(ncc1)CC)C
• Canonical SMILES: CCc1nccc(n1)CN(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C15H21N5/c1-3-15-16-8-7-11(17-15)9-20(2)10-14-12-5-4-6-13(12)18-19-14/h7-8H,3-6,9-10H2,1-2H3,(H,18,19)
• InChIKey: OQHBKPWTYIDNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(2-ethylpyrimidin-4-yl)methyl]methylamine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(2-ethylpyrimidin-4-yl)methyl]methylamine
• 别名: 1-(2-ethylpyrimidin-4-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8812866
• LogD (pH = 7.4): 2.1609466
• Log P: 2.165982
• 摩尔折射率: 80.6846 cm^3
• 极化性: 30.229668 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: 1.33
• LOG S: -1.31
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5