1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 747184
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c12n(ncc1CN1CCN(Cc3n(ccn3)C)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H25N7/c1-14-10-15(2)25-18(21-14)16(11-20-25)12-23-6-8-24(9-7-23)13-17-19-4-5-22(17)3/h4-5,10-11H,6-9,12-13H2,1-3H3
• InChIKey: VESCACKEWOIXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 5,7-dimethyl-3-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2026653
• LogD (pH = 7.4): 0.5142713
• Log P: 0.6752661
• 摩尔折射率: 109.8987 cm^3
• 极化性: 37.45055 Å^3
• 极化表面积: 54.49 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: 0.07
• LOG S: -2.04
• 极化表面积: 54.49 Å^2
• 可自由旋转的化学键: 4