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

• ChemBase编号: 731706
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: n1c2c(nc(c1N(Cc1cn(nc1)C)C)NC1CCCC1)non2
• Canonical SMILES: Cn1ncc(c1)CN(c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C15H20N8O/c1-22(8-10-7-16-23(2)9-10)15-14(17-11-5-3-4-6-11)18-12-13(19-15)21-24-20-12/h7,9,11H,3-6,8H2,1-2H3,(H,17,18,20)
• InChIKey: XKGDZPHDKSXLNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopentyl-N5-methyl-N5-[(1-methyl-1H-pyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-cyclopentyl-N5-methyl-N5-[(1-methylpyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-cyclopentyl-N-methyl-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: 17.551357
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8146247
• LogD (pH = 7.4): 1.8147038
• Log P: 1.8147049
• 摩尔折射率: 106.1452 cm^3
• 极化性: 32.54184 Å^3
• 极化表面积: 97.79 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: 7
• 质子供体: 1
• Log P: 3.98
• LOG S: -3.88
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 5