N6-cyclopentyl-N5-methyl-N5-(oxan-4-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 640670
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1c2c(nc(c1N(CC1CCOCC1)C)NC1CCCC1)non2
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CCCC1)CC1CCOCC1
• InChI: InChI=1S/C16H24N6O2/c1-22(10-11-6-8-23-9-7-11)16-15(17-12-4-2-3-5-12)18-13-14(19-16)21-24-20-13/h11-12H,2-10H2,1H3,(H,17,18,20)
• InChIKey: DXWUBDHFJYOSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopentyl-N5-methyl-N5-(oxan-4-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-cyclopentyl-N5-methyl-N5-(oxan-4-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-cyclopentyl-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.578152
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0841584
• LogD (pH = 7.4): 2.0841584
• Log P: 2.0841584
• 摩尔折射率: 95.9227 cm^3
• 极化性: 33.54276 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: 4.35
• LOG S: -3.76
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5