6-(oxolan-2-yl)-2-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 832687
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: c1(nc(cc(=O)[nH]1)C1OCCC1)c1c(CN2Cc3c(scc3)CC2)cccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccccc1CN1CCc2c(C1)ccs2)C1CCCO1
• InChI: InChI=1S/C22H23N3O2S/c26-21-12-18(19-6-3-10-27-19)23-22(24-21)17-5-2-1-4-15(17)13-25-9-7-20-16(14-25)8-11-28-20/h1-2,4-5,8,11-12,19H,3,6-7,9-10,13-14H2,(H,23,24,26)
• InChIKey: IJUGYPVUIIOOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(oxolan-2-yl)-2-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(oxolan-2-yl)-2-(2-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-3H-pyrimidin-4-one
• 别名: 2-[2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)phenyl]-6-(tetrahydrofuran-2-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.08489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7131752
• LogD (pH = 7.4): 2.4735167
• Log P: 2.9427583
• 摩尔折射率: 112.8106 cm^3
• 极化性: 42.29771 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.76
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4