N,2,2,6,6-pentamethyl-N-[6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-amine

• ChemBase编号: 580584
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: c1(nc2c(nc1N1CCOCC1)non2)N(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCOCC1)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C18H29N7O2/c1-17(2)10-12(11-18(3,4)23-17)24(5)15-16(25-6-8-26-9-7-25)20-14-13(19-15)21-27-22-14/h12,23H,6-11H2,1-5H3
• InChIKey: ZRYSDFSYIXKCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2,6,6-pentamethyl-N-[6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-amine
• IUPAC传统名: N,2,2,6,6-pentamethyl-N-[6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-amine
• 别名: N-methyl-6-(4-morpholinyl)-N-(2,2,6,6-tetramethyl-4-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.4686323
• LogD (pH = 7.4): -1.0002156
• Log P: 1.7624967
• 摩尔折射率: 107.7957 cm^3
• 极化性: 38.73431 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.03
• LOG S: -2.83
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 3