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

• ChemBase编号: 572862
• 分子式: C17H29N7O2
• 平均质量: 363.45786
• 单一同位素质量: 363.2382732
• SMILES: c12nc(c(nc1non2)NCCCOC)N(CC1CN(CCC1)CC)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(CC1CCCN(C1)CC)C
• InChI: InChI=1S/C17H29N7O2/c1-4-24-9-5-7-13(12-24)11-23(2)17-16(18-8-6-10-25-3)19-14-15(20-17)22-26-21-14/h13H,4-12H2,1-3H3,(H,18,19,21)
• InChIKey: MRDLDCKFOQVQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(1-ethylpiperidin-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-ethylpiperidin-3-yl)methyl]-N6-(3-methoxypropyl)-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-[(1-ethyl-3-piperidinyl)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: 18.26652
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.0354133
• LogD (pH = 7.4): -0.4842306
• Log P: 1.2064255
• 摩尔折射率: 107.0438 cm^3
• 极化性: 37.618763 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.55
• LOG S: -2.67
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7