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

• ChemBase编号: 660679
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c2c(nc(c1N1CC(OCc3ncccc3)CCC1)N1CCCC1)non2
• Canonical SMILES: C1CC(OCc2ccccn2)CN(C1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C19H23N7O2/c1-2-8-20-14(6-1)13-27-15-7-5-11-26(12-15)19-18(25-9-3-4-10-25)21-16-17(22-19)24-28-23-16/h1-2,6,8,15H,3-5,7,9-13H2
• InChIKey: NLMZCEKCIJUXQK-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-3-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-3-yl}oxy)methyl]pyridine
• 别名: 5-[3-(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): 2.3474553
• LogD (pH = 7.4): 2.3554912
• Log P: 2.3555946
• 摩尔折射率: 108.18 cm^3
• 极化性: 38.54076 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: 4.16
• LOG S: -4.06
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 5