N-cyclopropyl-6-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 844671
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c2c(nc(c1N1CCN(Cc3cc(OC)ccc3)CC1)NC1CC1)non2
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)c1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C19H23N7O2/c1-27-15-4-2-3-13(11-15)12-25-7-9-26(10-8-25)19-18(20-14-5-6-14)21-16-17(22-19)24-28-23-16/h2-4,11,14H,5-10,12H2,1H3,(H,20,21,23)
• InChIKey: UWRVYVIWWTVAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-cyclopropyl-6-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-cyclopropyl-6-[4-(3-methoxybenzyl)-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.538223
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.4750397
• LogD (pH = 7.4): 1.9706233
• Log P: 2.1871557
• 摩尔折射率: 110.5531 cm^3
• 极化性: 39.089165 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.27
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 5