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

• ChemBase编号: 541664
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@H]1CCNC1)CC
• Canonical SMILES: CCc1cc(N[C@H]2CCNC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H21N5/c1-4-11-7-13(16-12-5-6-15-8-12)19-14(17-11)9(2)10(3)18-19/h7,12,15-16H,4-6,8H2,1-3H3/t12-/m0/s1
• InChIKey: GGAYBYOQPRKERW-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-amine
• IUPAC传统名: (3S)-N-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[(3S)-pyrrolidin-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): -1.9585084
• LogD (pH = 7.4): -1.564819
• Log P: 1.2755377
• 摩尔折射率: 87.3628 cm^3
• 极化性: 28.810825 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: 2.11
• LOG S: -1.89
• 极化表面积: 54.25 Å^2
• 可自由旋转的化学键: 3