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

• ChemBase编号: 358560
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: c12c(nc(c(n1)NC1CCCC1)NCC1CN(CCC1)CCOC)non2
• Canonical SMILES: COCCN1CCCC(C1)CNc1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C18H29N7O2/c1-26-10-9-25-8-4-5-13(12-25)11-19-15-16(20-14-6-2-3-7-14)22-18-17(21-15)23-27-24-18/h13-14H,2-12H2,1H3,(H,19,21,23)(H,20,22,24)
• InChIKey: WJAOWDBGIBFIPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.567709
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.5415921
• LogD (pH = 7.4): 0.1524536
• Log P: 1.509094
• 摩尔折射率: 109.6082 cm^3
• 极化性: 38.73504 Å^3
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.76
• LOG S: -3.49
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 7