4-[(5-{thieno[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]thiomorpholine

• ChemBase编号: 441768
• 分子式: C17H20N6S2
• 平均质量: 372.5109
• 单一同位素质量: 372.11908667
• SMILES: c12n(nc(c1)CN1CCSCC1)CCN(c1c3c(ncn1)scc3)C2
• Canonical SMILES: S1CCN(CC1)Cc1nn2c(c1)CN(CC2)c1ncnc2c1ccs2
• InChI: InChI=1S/C17H20N6S2/c1-6-25-17-15(1)16(18-12-19-17)22-2-3-23-14(11-22)9-13(20-23)10-21-4-7-24-8-5-21/h1,6,9,12H,2-5,7-8,10-11H2
• InChIKey: UJQIMTJMCPZXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{thieno[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]thiomorpholine
• IUPAC传统名: 4-[(5-{thieno[2,3-d]pyrimidin-4-yl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]thiomorpholine
• 别名: 4-[2-(4-thiomorpholinylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2547932
• LogD (pH = 7.4): 2.2318778
• Log P: 2.2805605
• 摩尔折射率: 115.5622 cm^3
• 极化性: 39.377834 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.52
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3