1-[(3-methylpyridin-2-yl)methyl]-4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase编号: 417031
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n12c(cc(nc1ccn2)CCC)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCCc1cc(N2CCN(CC2)Cc2ncccc2C)n2c(n1)ccn2
• InChI: InChI=1S/C20H26N6/c1-3-5-17-14-20(26-19(23-17)7-9-22-26)25-12-10-24(11-13-25)15-18-16(2)6-4-8-21-18/h4,6-9,14H,3,5,10-13,15H2,1-2H3
• InChIKey: WSIVWCBXZJKSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 7-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-5-propylpyrazolo[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): 1.8710663
• LogD (pH = 7.4): 2.99979
• Log P: 3.0755956
• 摩尔折射率: 114.2997 cm^3
• 极化性: 39.43235 Å^3
• 极化表面积: 49.56 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: 0
• Log P: 2.39
• LOG S: -1.49
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 5