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

• ChemBase编号: 726101
• 分子式: C17H29N7O3
• 平均质量: 379.45726
• 单一同位素质量: 379.23318782
• SMILES: c12nc(c(nc1non2)NCCCOC)N(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(CC1CCN(C1)CCOC)C
• InChI: InChI=1S/C17H29N7O3/c1-23(11-13-5-7-24(12-13)8-10-26-3)17-16(18-6-4-9-25-2)19-14-15(20-17)22-27-21-14/h13H,4-12H2,1-3H3,(H,18,19,21)
• InChIKey: WXONIJUYILUHKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.266516
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -2.767565
• LogD (pH = 7.4): -1.1152966
• Log P: 0.35807347
• 摩尔折射率: 108.7377 cm^3
• 极化性: 38.348095 Å^3
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.87
• LOG S: -1.94
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 9