1-(pyrimidin-2-yl)-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane

• ChemBase编号: 540915
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(c3ncccn3)CCC1)non2
• Canonical SMILES: C1CN(CCN(C1)c1ncccn1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C17H21N9O/c1-2-8-24(7-1)15-16(21-14-13(20-15)22-27-23-14)25-9-4-10-26(12-11-25)17-18-5-3-6-19-17/h3,5-6H,1-2,4,7-12H2
• InChIKey: XKKFONAGAHNSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane
• IUPAC传统名: 1-(pyrimidin-2-yl)-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane
• 别名: 5-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.9000252
• LogD (pH = 7.4): 1.9021807
• Log P: 1.9022082
• 摩尔折射率: 106.0161 cm^3
• 极化性: 36.29069 Å^3
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.81
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 3