(1s,4s)-N1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}cyclohexane-1,4-diamine

• ChemBase编号: 699749
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@@H]1CC[C@H](N)CC1)CC
• Canonical SMILES: CCc1cc(N[C@@H]2CC[C@@H](CC2)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H25N5/c1-4-13-9-15(18-14-7-5-12(17)6-8-14)21-16(19-13)10(2)11(3)20-21/h9,12,14,18H,4-8,17H2,1-3H3/t12-,14+
• InChIKey: YUCVMBDMMQKPEU-XBXGTLAGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}cyclohexane-1,4-diamine
• IUPAC传统名: (1s,4s)-N1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}cyclohexane-1,4-diamine
• 别名: (cis-4-aminocyclohexyl)(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): -1.0308224
• LogD (pH = 7.4): -0.74409604
• Log P: 1.9974096
• 摩尔折射率: 96.413 cm^3
• 极化性: 32.49458 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: 2.87
• LOG S: -2.74
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 3