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

• ChemBase编号: 596187
• 分子式: C17H29N7O2
• 平均质量: 363.45786
• 单一同位素质量: 363.2382732
• SMILES: c12c(nc(c(n1)NCC1CN(C(C)C)CCC1)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1NCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C17H29N7O2/c1-12(2)24-8-4-6-13(11-24)10-19-15-14(18-7-5-9-25-3)20-16-17(21-15)23-26-22-16/h12-13H,4-11H2,1-3H3,(H,18,20,22)(H,19,21,23)
• InChIKey: UEJBIRIFIVNACV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.001991
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.3634863
• LogD (pH = 7.4): -0.9888514
• Log P: 0.9877349
• 摩尔折射率: 107.2278 cm^3
• 极化性: 37.61907 Å^3
• 极化表面积: 101.23 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: 2
• Log P: 4.13
• LOG S: -3.11
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 7