N5-cyclopropyl-N6-(thiophen-2-ylmethyl)-N5-[(trimethyl-1H-pyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 859011
• 分子式: C19H22N8OS
• 平均质量: 410.49598
• 单一同位素质量: 410.16372836
• SMILES: n1c2c(nc(c1N(Cc1c(n(nc1C)C)C)C1CC1)NCc1sccc1)non2
• Canonical SMILES: Cc1nn(c(c1CN(c1nc2nonc2nc1NCc1cccs1)C1CC1)C)C
• InChI: InChI=1S/C19H22N8OS/c1-11-15(12(2)26(3)23-11)10-27(13-6-7-13)19-18(20-9-14-5-4-8-29-14)21-16-17(22-19)25-28-24-16/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,20,21,24)
• InChIKey: FIWUPDYWXNLDMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclopropyl-N6-(thiophen-2-ylmethyl)-N5-[(trimethyl-1H-pyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-cyclopropyl-N6-(thiophen-2-ylmethyl)-N5-[(trimethylpyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-cyclopropyl-N'-(2-thienylmethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.169312
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.891782
• LogD (pH = 7.4): 2.8938274
• Log P: 2.8938534
• 摩尔折射率: 128.1869 cm^3
• 极化性: 40.63498 Å^3
• 极化表面积: 97.79 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: 4.86
• LOG S: -4.78
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 7