(1R,3R)-N1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}cyclopentane-1,3-diamine

• ChemBase编号: 616550
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@H]1C[C@H](N)CC1)CC
• Canonical SMILES: CCc1cc(N[C@@H]2CC[C@H](C2)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H23N5/c1-4-12-8-14(17-13-6-5-11(16)7-13)20-15(18-12)9(2)10(3)19-20/h8,11,13,17H,4-7,16H2,1-3H3/t11-,13-/m1/s1
• InChIKey: RWZINYIEZZHUFS-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R)-N1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}cyclopentane-1,3-diamine
• IUPAC传统名: (1R,3R)-N1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}cyclopentane-1,3-diamine
• 别名: (1R*,3R*)-N-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3-cyclopentanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5405891
• LogD (pH = 7.4): -1.025293
• Log P: 1.4800469
• 摩尔折射率: 91.7684 cm^3
• 极化性: 30.652437 Å^3
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.13
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 3