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

• ChemBase编号: 530418
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: n1c2c(nc(c1N(Cc1n(ccn1)C)C(C)C)NC1CCCC1)non2
• Canonical SMILES: CC(N(c1nc2nonc2nc1NC1CCCC1)Cc1nccn1C)C
• InChI: InChI=1S/C17H24N8O/c1-11(2)25(10-13-18-8-9-24(13)3)17-16(19-12-6-4-5-7-12)20-14-15(21-17)23-26-22-14/h8-9,11-12H,4-7,10H2,1-3H3,(H,19,20,22)
• InChIKey: HNEGDADWCQQUNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.49799
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7894896
• LogD (pH = 7.4): 2.3209014
• Log P: 2.3386002
• 摩尔折射率: 103.5877 cm^3
• 极化性: 36.209263 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: 4.55
• LOG S: -3.5
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 5