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

• ChemBase编号: 463181
• 分子式: C17H29N7O3
• 平均质量: 379.45726
• 单一同位素质量: 379.23318782
• SMILES: c12nc(c(nc1non2)NCCOC)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCNc1nc2nonc2nc1N(CC1CCN(CC1)CCOC)C
• InChI: InChI=1S/C17H29N7O3/c1-23(12-13-4-7-24(8-5-13)9-11-26-3)17-16(18-6-10-25-2)19-14-15(20-17)22-27-21-14/h13H,4-12H2,1-3H3,(H,18,19,21)
• InChIKey: XCERQQYODRLOLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.922508
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -2.4956944
• LogD (pH = 7.4): -0.8985113
• Log P: 0.7011257
• 摩尔折射率: 108.5721 cm^3
• 极化性: 38.348064 Å^3
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.07
• LOG S: -2.12
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 8