2-[({1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 346868
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCC(CC1)OCc1ncccc1)non2
• Canonical SMILES: C1CCN(C1)c1nc2nonc2nc1N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C19H23N7O2/c1-2-8-20-14(5-1)13-27-15-6-11-26(12-7-15)19-18(25-9-3-4-10-25)21-16-17(22-19)24-28-23-16/h1-2,5,8,15H,3-4,6-7,9-13H2
• InChIKey: RCJHLSXOMTWGCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 5-[4-(2-pyridinylmethoxy)-1-piperidinyl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.8900517
• LogD (pH = 7.4): 1.8980882
• Log P: 1.8981917
• 摩尔折射率: 108.4008 cm^3
• 极化性: 38.540794 Å^3
• 极化表面积: 93.3 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: 7
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.01
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 5