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

• ChemBase编号: 375415
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: n1c2c(nc(c1N(Cc1c3c(cncc3)ccc1)C)NC1CC1)non2
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C18H17N7O/c1-25(10-12-4-2-3-11-9-19-8-7-14(11)12)18-17(20-13-5-6-13)21-15-16(22-18)24-26-23-15/h2-4,7-9,13H,5-6,10H2,1H3,(H,20,21,23)
• InChIKey: YVRCZGRYBUONIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.545074
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1598382
• LogD (pH = 7.4): 2.267891
• Log P: 2.2695117
• 摩尔折射率: 102.3331 cm^3
• 极化性: 36.815445 Å^3
• 极化表面积: 92.86 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: 4.42
• LOG S: -3.87
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5