N-cyclopentyl-6-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 853083
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1c(c(nc2c1non2)NC1CCCC1)N1[C@H](CN(CC1)C)C(C)C
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C17H27N7O/c1-11(2)13-10-23(3)8-9-24(13)17-16(18-12-6-4-5-7-12)19-14-15(20-17)22-25-21-14/h11-13H,4-10H2,1-3H3,(H,18,19,21)/t13-/m1/s1
• InChIKey: HJGHZHSMSMPECS-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-cyclopentyl-6-[(2S)-2-isopropyl-4-methylpiperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-cyclopentyl-6-[(2S)-2-isopropyl-4-methyl-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.523327
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.38207263
• LogD (pH = 7.4): 2.1417198
• Log P: 2.8135614
• 摩尔折射率: 102.0937 cm^3
• 极化性: 36.178375 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.59
• LOG S: -3.25
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 3