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

• ChemBase编号: 563290
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c2c(nc(c1N(Cc1ncccc1)C)NC1CCCC1)non2
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CCCC1)Cc1ccccn1
• InChI: InChI=1S/C16H19N7O/c1-23(10-12-8-4-5-9-17-12)16-15(18-11-6-2-3-7-11)19-13-14(20-16)22-24-21-13/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,18,19,21)
• InChIKey: QQEQHQOJUNYBAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.542933
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2328975
• LogD (pH = 7.4): 2.250416
• Log P: 2.2506442
• 摩尔折射率: 94.5627 cm^3
• 极化性: 33.035534 Å^3
• 极化表面积: 92.86 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: 4.37
• LOG S: -3.9
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5