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

• ChemBase编号: 407927
• 分子式: C18H20ClN7O
• 平均质量: 385.8507
• 单一同位素质量: 385.14178598
• SMILES: n1c2c(nc(c1N1CCN(Cc3cc(Cl)ccc3)CC1)NC1CC1)non2
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)c1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C18H20ClN7O/c19-13-3-1-2-12(10-13)11-25-6-8-26(9-7-25)18-17(20-14-4-5-14)21-15-16(22-18)24-27-23-15/h1-3,10,14H,4-9,11H2,(H,20,21,23)
• InChIKey: PSGQMMYFKGYSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-N-cyclopropyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-N-cyclopropyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-[4-(3-chlorobenzyl)-1-piperazinyl]-N-cyclopropyl[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: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.66998
• LogD (pH = 7.4): 2.8596873
• Log P: 2.9488716
• 摩尔折射率: 108.8947 cm^3
• 极化性: 38.45694 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.7
• LOG S: -4.15
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5