5-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-N-propylpyrimidin-2-amine

• ChemBase编号: 480178
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1cnc(nc1)NCCC)C
• Canonical SMILES: CCCNc1ncc(cn1)CN(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C16H24N6/c1-3-7-17-16-18-8-12(9-19-16)10-22(2)11-15-13-5-4-6-14(13)20-21-15/h8-9H,3-7,10-11H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: WRGLUHGVEKNINE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.286859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0029185
• LogD (pH = 7.4): 1.8673736
• Log P: 1.903935
• 摩尔折射率: 91.3679 cm^3
• 极化性: 33.28773 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.2
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7