N-(3-methoxypropyl)-6-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 841334
• 分子式: C19H31N7O3
• 平均质量: 405.49454
• 单一同位素质量: 405.24883789
• SMILES: n1c2c(nc(c1N1C(CCN3CCOCC3)CCCC1)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C19H31N7O3/c1-27-12-4-7-20-18-19(22-17-16(21-18)23-29-24-17)26-8-3-2-5-15(26)6-9-25-10-13-28-14-11-25/h15H,2-14H2,1H3,(H,20,21,23)
• InChIKey: KAGYCLFJBSIWET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-6-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-(3-methoxypropyl)-6-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-(3-methoxypropyl)-6-{2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 18.22543
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -0.4433404
• LogD (pH = 7.4): 0.9378276
• Log P: 1.090891
• 摩尔折射率: 115.8961 cm^3
• 极化性: 41.294273 Å^3
• 极化表面积: 101.67 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: 8
• 质子供体: 1
• Log P: 4.03
• LOG S: -2.08
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 8