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

• ChemBase编号: 393415
• 分子式: C15H25N7O2
• 平均质量: 335.4047
• 单一同位素质量: 335.20697308
• SMILES: n1c2c(nc(c1N1CC(CC1)N(CC)CC)NCCOC)non2
• Canonical SMILES: COCCNc1nc2nonc2nc1N1CCC(C1)N(CC)CC
• InChI: InChI=1S/C15H25N7O2/c1-4-21(5-2)11-6-8-22(10-11)15-14(16-7-9-23-3)17-12-13(18-15)20-24-19-12/h11H,4-10H2,1-3H3,(H,16,17,19)
• InChIKey: QWNRSQZQVWSYTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.896482
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.4568436
• LogD (pH = 7.4): -1.2136776
• Log P: 0.94115657
• 摩尔折射率: 97.3424 cm^3
• 极化性: 33.955894 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.67
• LOG S: -1.86
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 4