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

• ChemBase编号: 401732
• 分子式: C18H29N7O3
• 平均质量: 391.46796
• 单一同位素质量: 391.23318782
• SMILES: n1c2c(nc(c1N1CC(CN3CCOCC3)CCC1)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C18H29N7O3/c1-26-9-3-5-19-17-18(21-16-15(20-17)22-28-23-16)25-6-2-4-14(13-25)12-24-7-10-27-11-8-24/h14H,2-13H2,1H3,(H,19,20,22)
• InChIKey: JOYBDUMPQHZDQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.24513
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -1.2133906
• LogD (pH = 7.4): 0.3554651
• Log P: 0.63111717
• 摩尔折射率: 111.3697 cm^3
• 极化性: 39.464302 Å^3
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.5
• LOG S: -2.58
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 7