N5-(2-methoxyethyl)-N6-(1-phenylpiperidin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 527176
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12c(nc(c(n1)NC1CCN(CC1)c1ccccc1)NCCOC)non2
• Canonical SMILES: COCCNc1nc2nonc2nc1NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C18H23N7O2/c1-26-12-9-19-15-16(22-18-17(21-15)23-27-24-18)20-13-7-10-25(11-8-13)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,19,21,23)(H,20,22,24)
• InChIKey: OIURIHNGUJHHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(2-methoxyethyl)-N6-(1-phenylpiperidin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-(2-methoxyethyl)-N6-(1-phenylpiperidin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-(2-methoxyethyl)-N'-(1-phenyl-4-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.882015
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.3313283
• LogD (pH = 7.4): 1.5399255
• Log P: 1.5433549
• 摩尔折射率: 108.9743 cm^3
• 极化性: 37.619747 Å^3
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.6
• LOG S: -4.58
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 6