N6-cyclopentyl-N5-[(1-methyl-1H-pyrazol-4-yl)methyl]-N5-(propan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 515801
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: n1c2c(nc(c1N(Cc1cn(nc1)C)C(C)C)NC1CCCC1)non2
• Canonical SMILES: CC(N(c1nc2nonc2nc1NC1CCCC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H24N8O/c1-11(2)25(10-12-8-18-24(3)9-12)17-16(19-13-6-4-5-7-13)20-14-15(21-17)23-26-22-14/h8-9,11,13H,4-7,10H2,1-3H3,(H,19,20,22)
• InChIKey: XTOUZIYAQAMIMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopentyl-N5-[(1-methyl-1H-pyrazol-4-yl)methyl]-N5-(propan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-cyclopentyl-N5-isopropyl-N5-[(1-methylpyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-cyclopentyl-N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.514233
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5880077
• LogD (pH = 7.4): 2.5880868
• Log P: 2.5880878
• 摩尔折射率: 115.3126 cm^3
• 极化性: 36.202007 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.82
• LOG S: -3.98
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 5