N5-cyclopropyl-N6-(quinolin-6-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 740253
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: c12c(nc(c(n1)NC1CC1)NCc1cc3c(nccc3)cc1)non2
• Canonical SMILES: c1cnc2c(c1)cc(cc2)CNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C17H15N7O/c1-2-11-8-10(3-6-13(11)18-7-1)9-19-14-15(20-12-4-5-12)22-17-16(21-14)23-25-24-17/h1-3,6-8,12H,4-5,9H2,(H,19,21,23)(H,20,22,24)
• InChIKey: BXKNNUGSLGUFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclopropyl-N6-(quinolin-6-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-cyclopropyl-N6-(quinolin-6-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-cyclopropyl-N'-(6-quinolinylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.760702
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.983737
• LogD (pH = 7.4): 2.0196173
• Log P: 2.0200963
• 摩尔折射率: 97.7263 cm^3
• 极化性: 34.981346 Å^3
• 极化表面积: 101.65 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: 2
• Log P: 4.26
• LOG S: -4.59
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5