(3S)-1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine

• ChemBase编号: 844676
• 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(cc1N1C[C@@H](N)CCC1)CC
• Canonical SMILES: CCc1cc(N2CCC[C@@H](C2)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H23N5/c1-4-13-8-14(19-7-5-6-12(16)9-19)20-15(17-13)10(2)11(3)18-20/h8,12H,4-7,9,16H2,1-3H3/t12-/m0/s1
• InChIKey: GZKLKHKTRRBGIN-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0181055
• LogD (pH = 7.4): -0.36715266
• Log P: 1.9955858
• 摩尔折射率: 91.4676 cm^3
• 极化性: 30.651987 Å^3
• 极化表面积: 59.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -1.82
• 极化表面积: 59.45 Å^2
• 可自由旋转的化学键: 2