N5-cyclopropyl-N6-[phenyl(pyridin-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 755455
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: c12c(nc(c(n1)NC(c1ccncc1)c1ccccc1)NC1CC1)non2
• Canonical SMILES: c1ccc(cc1)C(c1ccncc1)Nc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C19H17N7O/c1-2-4-12(5-3-1)15(13-8-10-20-11-9-13)22-17-16(21-14-6-7-14)23-18-19(24-17)26-27-25-18/h1-5,8-11,14-15H,6-7H2,(H,21,23,25)(H,22,24,26)
• InChIKey: KEVRWELQTPMKNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclopropyl-N6-[phenyl(pyridin-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-cyclopropyl-N6-[phenyl(pyridin-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-cyclopropyl-N'-[phenyl(4-pyridinyl)methyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 14.834266
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3227015
• LogD (pH = 7.4): 2.4274464
• Log P: 2.4290094
• 摩尔折射率: 105.9309 cm^3
• 极化性: 37.074783 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.22
• LOG S: -4.7
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6