N6-(3-methoxypropyl)-N5-methyl-N5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 686843
• 分子式: C17H23N7O2S
• 平均质量: 389.47522
• 单一同位素质量: 389.16339401
• SMILES: c12nc(c(nc1non2)NCCCOC)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C17H23N7O2S/c1-24(10-13-19-11-6-3-4-7-12(11)27-13)17-16(18-8-5-9-25-2)20-14-15(21-17)23-26-22-14/h3-10H2,1-2H3,(H,18,20,22)
• InChIKey: IKVTVSWPXORBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-(3-methoxypropyl)-N5-methyl-N5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-(3-methoxypropyl)-N5-methyl-N5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-(3-methoxypropyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 18.224144
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.2352889
• LogD (pH = 7.4): 2.2356908
• Log P: 2.235696
• 摩尔折射率: 108.2694 cm^3
• 极化性: 37.855408 Å^3
• 极化表面积: 102.09 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: 4.53
• LOG S: -4.43
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7