(3S)-1-ethyl-3-methyl-4-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperazin-2-one

• ChemBase编号: 582491
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: n1c2c(nc(c1N1[C@H](C(=O)N(CC1)CC)C)NCc1sccc1)non2
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C16H19N7O2S/c1-3-22-6-7-23(10(2)16(22)24)15-14(17-9-11-5-4-8-26-11)18-12-13(19-15)21-25-20-12/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,17,18,20)/t10-/m0/s1
• InChIKey: ZLZMGKXWFMVGRU-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-ethyl-3-methyl-4-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperazin-2-one
• IUPAC传统名: (3S)-1-ethyl-3-methyl-4-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperazin-2-one
• 别名: (3S)-1-ethyl-3-methyl-4-{6-[(2-thienylmethyl)amino][1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.142881
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8174644
• LogD (pH = 7.4): 1.8174644
• Log P: 1.8174644
• 摩尔折射率: 102.6922 cm^3
• 极化性: 35.73904 Å^3
• 极化表面积: 100.28 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: 4.04
• LOG S: -3.36
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4