2,5-dimethyl-3-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrazine

• ChemBase编号: 754000
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(c2nc(cnc2C)C)CC1)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)c1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C19H25N7/c1-12-10-17(26-18(21-12)14(3)15(4)23-26)24-6-8-25(9-7-24)19-16(5)20-11-13(2)22-19/h10-11H,6-9H2,1-5H3
• InChIKey: AQBJHWWFOMFWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2,5-dimethyl-3-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrazine
• 别名: 7-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7856767
• LogD (pH = 7.4): 1.7865509
• Log P: 1.786562
• 摩尔折射率: 113.411 cm^3
• 极化性: 37.920757 Å^3
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.11
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 2