N-cyclopentyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 383601
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1c2c(nc(c1N1CCN(Cc3ncccc3)CC1)NC1CCCC1)non2
• Canonical SMILES: C1CCC(C1)Nc1nc2nonc2nc1N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H24N8O/c1-2-6-14(5-1)21-18-19(23-17-16(22-18)24-28-25-17)27-11-9-26(10-12-27)13-15-7-3-4-8-20-15/h3-4,7-8,14H,1-2,5-6,9-13H2,(H,21,22,24)
• InChIKey: TWEVXJKKHVQACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-cyclopentyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-cyclopentyl-6-[4-(2-pyridinylmethyl)-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.544968
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.3239977
• LogD (pH = 7.4): 2.0714915
• Log P: 2.0977638
• 摩尔折射率: 110.6128 cm^3
• 极化性: 39.34855 Å^3
• 极化表面积: 96.1 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: 7
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.74
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5