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

• ChemBase编号: 646836
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1c2c(nc(c1N1CC(COC)CCC1)NC1CCCC1)non2
• Canonical SMILES: COCC1CCCN(C1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C16H24N6O2/c1-23-10-11-5-4-8-22(9-11)16-15(17-12-6-2-3-7-12)18-13-14(19-16)21-24-20-13/h11-12H,2-10H2,1H3,(H,17,18,20)
• InChIKey: GKSWMHVHCGNZHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.557577
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1257153
• LogD (pH = 7.4): 2.1257153
• Log P: 2.1257153
• 摩尔折射率: 95.8239 cm^3
• 极化性: 33.542706 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.53
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 4