1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase编号: 455114
• 分子式: C18H16N4O3S
• 平均质量: 368.40964
• 单一同位素质量: 368.09431139
• SMILES: c1(N2CC(=O)N(Cc3cc4c(OCO4)cc3)CC2)c2c(ncn1)scc2
• Canonical SMILES: O=C1CN(CCN1Cc1ccc2c(c1)OCO2)c1ncnc2c1ccs2
• InChI: InChI=1S/C18H16N4O3S/c23-16-9-22(17-13-3-6-26-18(13)20-10-19-17)5-4-21(16)8-12-1-2-14-15(7-12)25-11-24-14/h1-3,6-7,10H,4-5,8-9,11H2
• InChIKey: HIWABQVYXNBECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-thieno[2,3-d]pyrimidin-4-yl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.463522
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2808022
• LogD (pH = 7.4): 2.2901773
• Log P: 2.2902982
• 摩尔折射率: 96.8678 cm^3
• 极化性: 36.979267 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.7
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3