4,6-dimethyl-2-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 493205
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c1(N2CCN(Cc3nn4c(c3)CNCC4)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H25N7/c1-13-9-14(2)20-17(19-13)23-7-5-22(6-8-23)12-15-10-16-11-18-3-4-24(16)21-15/h9-10,18H,3-8,11-12H2,1-2H3
• InChIKey: FOILYKGWUGMBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)pyrimidine
• 别名: 2-{[4-(4,6-dimethyl-2-pyrimidinyl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1395214
• LogD (pH = 7.4): 0.046976022
• Log P: 0.48705533
• 摩尔折射率: 106.4803 cm^3
• 极化性: 35.850452 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.01
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3