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

• ChemBase编号: 365861
• 分子式: C19H31N7O2
• 平均质量: 389.49514
• 单一同位素质量: 389.25392327
• SMILES: n1c2c(nc(c1N(CC1CCN(CC1)CCOC)C)NC1CCCC1)non2
• Canonical SMILES: COCCN1CCC(CC1)CN(c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C19H31N7O2/c1-25(13-14-7-9-26(10-8-14)11-12-27-2)19-18(20-15-5-3-4-6-15)21-16-17(22-19)24-28-23-16/h14-15H,3-13H2,1-2H3,(H,20,21,23)
• InChIKey: QYOKOCUXGRCLIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopentyl-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-cyclopentyl-N5-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-cyclopentyl-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: 17.578157
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.0939636
• LogD (pH = 7.4): 0.5032678
• Log P: 2.102803
• 摩尔折射率: 113.9418 cm^3
• 极化性: 40.56781 Å^3
• 极化表面积: 92.44 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: 1
• Log P: 4.82
• LOG S: -3.41
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7