[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)methylamine

• ChemBase编号: 670904
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12n(ncc1CN(C(c1cc3c(OCCO3)cc1)C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C20H24N4O2/c1-13-9-14(2)24-20(22-13)17(11-21-24)12-23(4)15(3)16-5-6-18-19(10-16)26-8-7-25-18/h5-6,9-11,15H,7-8,12H2,1-4H3
• InChIKey: JARAWZDTAIOEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)methylamine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)methylamine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3276531
• LogD (pH = 7.4): 2.0523174
• Log P: 2.5794816
• 摩尔折射率: 112.0463 cm^3
• 极化性: 38.69933 Å^3
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.21
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 4