N-cyclopropyl-6-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 829192
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1c2c(nc(c1N1CCC(C(=O)N3CCCCC3)CC1)NC1CC1)non2
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C18H25N7O2/c26-18(25-8-2-1-3-9-25)12-6-10-24(11-7-12)17-16(19-13-4-5-13)20-14-15(21-17)23-27-22-14/h12-13H,1-11H2,(H,19,20,22)
• InChIKey: MTERPKQSNVXOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-cyclopropyl-6-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-cyclopropyl-6-[4-(1-piperidinylcarbonyl)-1-piperidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.552612
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3371199
• LogD (pH = 7.4): 1.3371207
• Log P: 1.3371207
• 摩尔折射率: 105.5667 cm^3
• 极化性: 37.035988 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.09
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4