2-(methylamino)-1-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethan-1-one

• ChemBase编号: 457848
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: c12n(nc(c1)CN1CCN(c3ncccn3)CC1)CCN(C2)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1CCn2c(C1)cc(n2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H26N8O/c1-19-12-17(27)25-9-10-26-16(14-25)11-15(22-26)13-23-5-7-24(8-6-23)18-20-3-2-4-21-18/h2-4,11,19H,5-10,12-14H2,1H3
• InChIKey: KJVRIDBPWADWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-1-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethan-1-one
• IUPAC传统名: 2-(methylamino)-1-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
• 别名: N-methyl-2-oxo-2-[2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.18008
• LogD (pH = 7.4): -2.0947917
• Log P: -0.6572922
• 摩尔折射率: 114.9975 cm^3
• 极化性: 39.154766 Å^3
• 极化表面积: 82.42 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: 6
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.43
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 5