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

• ChemBase编号: 592130
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1c2c(nc(c1N1CC(CC1)COC)NC1CCCC1)non2
• Canonical SMILES: COCC1CCN(C1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C15H22N6O2/c1-22-9-10-6-7-21(8-10)15-14(16-11-4-2-3-5-11)17-12-13(18-15)20-23-19-12/h10-11H,2-9H2,1H3,(H,16,17,19)
• InChIKey: QUAQCXDIMCKVLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.557505
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6811466
• LogD (pH = 7.4): 1.6811466
• Log P: 1.6811466
• 摩尔折射率: 91.2229 cm^3
• 极化性: 31.713697 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: 3.84
• LOG S: -4.0
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 4