1-[(3-methylpyridin-2-yl)methyl]-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazine

• ChemBase编号: 760030
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c12c(cnn1cccn2)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C18H22N6/c1-15-4-2-5-19-17(15)14-23-10-8-22(9-11-23)13-16-12-21-24-7-3-6-20-18(16)24/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: XAYPFCQOUSPQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazine
• 别名: 3-({4-[(3-methylpyridin-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): -0.19667485
• LogD (pH = 7.4): 1.323438
• Log P: 1.543183
• 摩尔折射率: 105.3411 cm^3
• 极化性: 36.21715 Å^3
• 极化表面积: 49.56 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: 1.95
• LOG S: -0.91
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4