1-{6-[(3-methoxypropyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 715284
• 分子式: C14H23N7O2
• 平均质量: 321.37812
• 单一同位素质量: 321.19132301
• SMILES: n1c2c(nc(c1N1CC(CC1)N(C)C)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCC(C1)N(C)C
• InChI: InChI=1S/C14H23N7O2/c1-20(2)10-5-7-21(9-10)14-13(15-6-4-8-22-3)16-11-12(17-14)19-23-18-11/h10H,4-9H2,1-3H3,(H,15,16,18)
• InChIKey: KFHGZHVTUVFWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3-methoxypropyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{6-[(3-methoxypropyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 6-[3-(dimethylamino)-1-pyrrolidinyl]-N-(3-methoxypropyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 18.237217
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.9213212
• LogD (pH = 7.4): -1.3353994
• Log P: 0.2875004
• 摩尔折射率: 92.7106 cm^3
• 极化性: 32.126728 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.97
• LOG S: -2.02
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 5