N-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 509096
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CCN(Cc2ncccc2)CC1)CC
• Canonical SMILES: CCc1cc(NC2CCN(CC2)Cc2ccccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H28N6/c1-4-17-13-20(27-21(24-17)15(2)16(3)25-27)23-18-8-11-26(12-9-18)14-19-7-5-6-10-22-19/h5-7,10,13,18,23H,4,8-9,11-12,14H2,1-3H3
• InChIKey: STZWGZFSQDBDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49998456
• LogD (pH = 7.4): 2.048948
• Log P: 2.306818
• 摩尔折射率: 119.4564 cm^3
• 极化性: 41.19091 Å^3
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.03
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 5