N5-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 430234
• 分子式: C18H25N7O2S
• 平均质量: 403.5018
• 单一同位素质量: 403.17904408
• SMILES: c12c(nc(c(n1)NCC1CCN(CC1)CCOC)NCc1sccc1)non2
• Canonical SMILES: COCCN1CCC(CC1)CNc1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C18H25N7O2S/c1-26-9-8-25-6-4-13(5-7-25)11-19-15-16(20-12-14-3-2-10-28-14)22-18-17(21-15)23-27-24-18/h2-3,10,13H,4-9,11-12H2,1H3,(H,19,21,23)(H,20,22,24)
• InChIKey: MEPVZMDJJQPKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N'-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.30735
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.5026892
• LogD (pH = 7.4): 0.0354702
• Log P: 1.7501899
• 摩尔折射率: 114.7963 cm^3
• 极化性: 40.372124 Å^3
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.38
• LOG S: -3.78
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 8