N5-cyclopropyl-N6-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 491624
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: c12c(nc(c(n1)NC1CC1)NCCc1nc(c(s1)C)C)non2
• Canonical SMILES: Cc1sc(nc1C)CCNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C14H17N7OS/c1-7-8(2)23-10(16-7)5-6-15-11-12(17-9-3-4-9)19-14-13(18-11)20-22-21-14/h9H,3-6H2,1-2H3,(H,15,18,20)(H,17,19,21)
• InChIKey: ZCMZXAODHLNFQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.525618
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.60129
• LogD (pH = 7.4): 1.6085513
• Log P: 1.6086447
• 摩尔折射率: 92.6876 cm^3
• 极化性: 31.56159 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: 4.31
• LOG S: -4.69
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6