N-cyclopropyl-6-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 757053
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1c2c(nc(c1N1CCN(c3nc(ccc3)C)CC1)NC1CC1)non2
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)c1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C17H20N8O/c1-11-3-2-4-13(18-11)24-7-9-25(10-8-24)17-16(19-12-5-6-12)20-14-15(21-17)23-26-22-14/h2-4,12H,5-10H2,1H3,(H,19,20,22)
• InChIKey: IAWXPLOROGREBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-cyclopropyl-6-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-cyclopropyl-6-[4-(6-methyl-2-pyridinyl)-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.538057
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.5091256
• LogD (pH = 7.4): 1.8141592
• Log P: 2.0196295
• 摩尔折射率: 102.7239 cm^3
• 极化性: 35.238464 Å^3
• 极化表面积: 96.1 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: 6
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.26
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 4