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

• ChemBase编号: 792033
• 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]1CNCCC1)CC
• Canonical SMILES: CCc1cc(N[C@@H]2CCCNC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H23N5/c1-4-12-8-14(17-13-6-5-7-16-9-13)20-15(18-12)10(2)11(3)19-20/h8,13,16-17H,4-7,9H2,1-3H3/t13-/m1/s1
• InChIKey: CBCXCCVQJMNFNO-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3896708
• LogD (pH = 7.4): -0.34761053
• Log P: 1.7929004
• 摩尔折射率: 92.0074 cm^3
• 极化性: 30.65241 Å^3
• 极化表面积: 54.25 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: 2.6
• LOG S: -2.41
• 极化表面积: 54.25 Å^2
• 可自由旋转的化学键: 3