1-(pyridin-3-ylmethyl)-4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane

• ChemBase编号: 730523
• 分子式: C19H24N8OS
• 平均质量: 412.51186
• 单一同位素质量: 412.17937843
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(Cc3cnccc3)CCC1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H24N8OS/c1-3-15(13-20-4-1)14-25-5-2-6-26(8-7-25)18-19(27-9-11-29-12-10-27)22-17-16(21-18)23-28-24-17/h1,3-4,13H,2,5-12,14H2
• InChIKey: KTEQXHVMVAYMTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane
• 别名: 5-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.7096821
• LogD (pH = 7.4): 1.0496694
• Log P: 1.7179743
• 摩尔折射率: 119.1821 cm^3
• 极化性: 42.41424 Å^3
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.4
• LOG S: -2.57
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4