N,N-dimethyl-6-[2-(pyridin-2-yl)pyrrolidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 387429
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1(nc2c(nc1N(C)C)non2)N1C(c2ncccc2)CCC1
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCC1c1ccccn1)C
• InChI: InChI=1S/C15H17N7O/c1-21(2)14-15(18-13-12(17-14)19-23-20-13)22-9-5-7-11(22)10-6-3-4-8-16-10/h3-4,6,8,11H,5,7,9H2,1-2H3
• InChIKey: XAGPNDVTTFUUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[2-(pyridin-2-yl)pyrrolidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N,N-dimethyl-6-[2-(pyridin-2-yl)pyrrolidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N,N-dimethyl-6-[2-(2-pyridinyl)-1-pyrrolidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1346507
• LogD (pH = 7.4): 2.1487784
• Log P: 2.1489618
• 摩尔折射率: 89.6706 cm^3
• 极化性: 31.202803 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.58
• LOG S: -1.88
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 2