N5-cyclopropyl-N6-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 614300
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c12c(nc(c(n1)NC1CC1)NCC1CN(CCC1)CCOC)non2
• Canonical SMILES: COCCN1CCCC(C1)CNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C16H25N7O2/c1-24-8-7-23-6-2-3-11(10-23)9-17-13-14(18-12-4-5-12)20-16-15(19-13)21-25-22-16/h11-12H,2-10H2,1H3,(H,17,19,21)(H,18,20,22)
• InChIKey: VVGVQCWNGYOXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclopropyl-N6-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-cyclopropyl-N6-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-cyclopropyl-N'-{[1-(2-methoxyethyl)-3-piperidinyl]methyl}[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.562376
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.4307294
• LogD (pH = 7.4): -0.7366835
• Log P: 0.61995673
• 摩尔折射率: 100.4062 cm^3
• 极化性: 35.072487 Å^3
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.64
• LOG S: -2.73
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 7