N1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}pentane-1,5-diamine

• ChemBase编号: 393206
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCCCCN)CC
• Canonical SMILES: NCCCCCNc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C15H25N5/c1-4-13-10-14(17-9-7-5-6-8-16)20-15(18-13)11(2)12(3)19-20/h10,17H,4-9,16H2,1-3H3
• InChIKey: YIXWEZMZNKFPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}pentane-1,5-diamine
• IUPAC传统名: N1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}pentane-1,5-diamine
• 别名: (5-aminopentyl)(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1076657
• LogD (pH = 7.4): -0.68755436
• Log P: 1.9166466
• 摩尔折射率: 94.1326 cm^3
• 极化性: 31.38229 Å^3
• 极化表面积: 68.24 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: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -2.56
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 7