N-cyclopentyl-6-[4-(2-methoxyethoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 768282
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: n1c2c(nc(c1N1CCC(CC1)OCCOC)NC1CCCC1)non2
• Canonical SMILES: COCCOC1CCN(CC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C17H26N6O3/c1-24-10-11-25-13-6-8-23(9-7-13)17-16(18-12-4-2-3-5-12)19-14-15(20-17)22-26-21-14/h12-13H,2-11H2,1H3,(H,18,19,21)
• InChIKey: AQDNNBDVRZHSHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.558577
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.5765823
• LogD (pH = 7.4): 1.5765823
• Log P: 1.5765823
• 摩尔折射率: 102.1482 cm^3
• 极化性: 36.106342 Å^3
• 极化表面积: 98.43 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: 7
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.32
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 6