N-benzyl-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-methylpiperidin-4-amine

• ChemBase编号: 775548
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n12c(nc(cc1N1CCC(N(Cc3ccccc3)C)CC1)C)cc(n2)C
• Canonical SMILES: CN(C1CCN(CC1)c1cc(C)nc2n1nc(c2)C)Cc1ccccc1
• InChI: InChI=1S/C21H27N5/c1-16-14-21(26-20(22-16)13-17(2)23-26)25-11-9-19(10-12-25)24(3)15-18-7-5-4-6-8-18/h4-8,13-14,19H,9-12,15H2,1-3H3
• InChIKey: PHYBPTUJLIKEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-methylpiperidin-4-amine
• IUPAC传统名: N-benzyl-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-methylpiperidin-4-amine
• 别名: N-benzyl-1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5352339
• LogD (pH = 7.4): 0.7041758
• Log P: 2.864327
• 摩尔折射率: 116.7022 cm^3
• 极化性: 40.339905 Å^3
• 极化表面积: 36.67 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: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.75
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4